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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:06:06 UTC

Update Date

2021-09-26 23:05:53 UTC

HMDB ID

HMDB0252951

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole

Description

GSK-1292263 belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. GSK-1292263 is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310211601192D          

 32 35  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -9.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -9.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757  -10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908  -10.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811  -11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016  -11.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865  -11.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070  -11.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -12.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -13.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -13.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -12.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413  -13.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618  -13.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467  -14.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112  -15.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907  -15.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057  -14.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961  -15.9501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810  -16.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286  -16.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635  -15.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0252951
     RDKit          3D
3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piper...
 60 63  0  0  0  0  0  0  0  0999 V2000
   -9.5598    0.5087    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632    0.8152   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    2.2258   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -0.0832   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319   -0.8690   -2.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -1.4563   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -1.1031   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -1.5915    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.1109    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -0.7192    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.7506    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -0.4425    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.4509   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1786   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.0944    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.3662    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    0.3635   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.6414   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    0.9224    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.1814    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    1.1654   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819    1.4923   -0.4745 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1006   -0.0084   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258    2.1636   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    2.4014    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.8835   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.6289   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    0.0926   -1.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.1704   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.0519   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.5333   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.2337   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1403    1.4205    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2772   -0.3044    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670    0.3101    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    0.7975   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9933    2.9628   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    2.2191    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    2.4140   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -1.9860    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.3069    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.3467    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.3226    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0617   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    0.5720    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.2412    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0917    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.5681    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.9453    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.3982    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -0.4105   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -0.7195    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    0.2101    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181    0.8719   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.4078   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.3853   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.9637   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -2.8441    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -3.5231    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -2.7352   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
  7 32  2  0
 32  4  1  0
 31  8  1  0
 29 14  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
M  END


  Mrv1652310211601192D          

 32 35  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -9.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -9.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757  -10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908  -10.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811  -11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016  -11.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865  -11.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070  -11.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -12.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -13.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -13.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -12.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413  -13.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618  -13.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467  -14.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112  -15.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907  -15.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057  -14.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961  -15.9501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810  -16.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3286  -16.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635  -15.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252951

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NOC(=N1)N1CCC(COC2=CC=C(N=C2)C2=CC=C(C=C2)S(C)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3

> <INCHI_KEY>
AYJRTVVIBJSSKN-UHFFFAOYSA-N

> <FORMULA>
C23H28N4O4S

> <MOLECULAR_WEIGHT>
456.56

> <EXACT_MASS>
456.183126572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71978952134297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfonylphenyl)-5-({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}methoxy)pyridine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.108643160333334

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.687911901169624

> <JCHEM_PKA_STRONGEST_BASIC>
3.7058249353629265

> <JCHEM_POLAR_SURFACE_AREA>
98.41999999999999

> <JCHEM_REFRACTIVITY>
123.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy}-2-(4-methanesulfonylphenyl)pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252951
     RDKit          3D
3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piper...
 60 63  0  0  0  0  0  0  0  0999 V2000
   -9.5598    0.5087    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632    0.8152   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    2.2258   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -0.0832   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319   -0.8690   -2.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -1.4563   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -1.1031   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -1.5915    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.1109    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -0.7192    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.7506    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -0.4425    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.4509   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1786   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.0944    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.3662    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    0.3635   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.6414   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    0.9224    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.1814    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    1.1654   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819    1.4923   -0.4745 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1006   -0.0084   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258    2.1636   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    2.4014    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.8835   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.6289   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    0.0926   -1.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.1704   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.0519   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.5333   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.2337   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1403    1.4205    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2772   -0.3044    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670    0.3101    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    0.7975   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9933    2.9628   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    2.2191    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    2.4140   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -1.9860    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.3069    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.3467    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.3226    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0617   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    0.5720    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.2412    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0917    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.5681    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.9453    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.3982    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -0.4105   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -0.7195    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    0.2101    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181    0.8719   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.4078   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.3853   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.9637   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -2.8441    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -3.5231    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -2.7352   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
  7 32  2  0
 32  4  1  0
 31  8  1  0
 29 14  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.913 -14.765   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.437 -16.230   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.897 -16.230   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.421 -14.765   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.343 -17.476   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.874 -17.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.779 -18.561   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.153 -19.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.621 -20.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.716 -18.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.058 -21.213   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.590 -21.052   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.495 -22.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.026 -22.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.932 -23.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.305 -24.790   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.774 -24.951   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.868 -23.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.210 -26.036   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.742 -25.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.647 -27.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.021 -28.528   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.489 -28.689   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.584 -27.443   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      14.926 -29.774   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      15.831 -31.019   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.680 -30.679   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.172 -28.868   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0252951
HETATM    1  C1  UNL     1      -9.560   0.509   0.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.763   0.815  -0.830  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.200   2.226  -0.650  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.587  -0.083  -0.988  1.00  0.00           C  
HETATM    5  N1  UNL     1      -7.232  -0.869  -2.010  1.00  0.00           N  
HETATM    6  O1  UNL     1      -6.130  -1.456  -1.676  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.731  -1.103  -0.483  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.555  -1.592   0.136  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.233  -1.111   1.466  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.789  -0.719   1.586  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.064  -0.751   0.270  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.612  -0.442   0.521  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.149  -0.451  -0.672  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.504  -0.179  -0.562  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.126   0.094   0.636  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.494   0.366   0.721  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.240   0.364  -0.407  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.670   0.641  -0.372  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.373   0.922   0.769  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.749   1.181   0.735  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.457   1.165  -0.447  1.00  0.00           C  
HETATM   22  S1  UNL     1      10.182   1.492  -0.475  1.00  0.00           S  
HETATM   23  C18 UNL     1      11.101  -0.008  -0.273  1.00  0.00           C  
HETATM   24  O3  UNL     1      10.526   2.164  -1.760  1.00  0.00           O  
HETATM   25  O4  UNL     1      10.525   2.401   0.695  1.00  0.00           O  
HETATM   26  C19 UNL     1       7.759   0.884  -1.602  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.405   0.629  -1.567  1.00  0.00           C  
HETATM   28  N3  UNL     1       3.618   0.093  -1.590  1.00  0.00           N  
HETATM   29  C21 UNL     1       2.304  -0.170  -1.686  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.249  -2.052  -0.465  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.659  -2.533  -0.470  1.00  0.00           C  
HETATM   32  N4  UNL     1      -6.649  -0.234  -0.042  1.00  0.00           N  
HETATM   33  H1  UNL     1     -10.140   1.420   0.657  1.00  0.00           H  
HETATM   34  H2  UNL     1     -10.277  -0.304   0.279  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.867   0.310   1.254  1.00  0.00           H  
HETATM   36  H4  UNL     1      -9.419   0.798  -1.724  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.993   2.963  -0.522  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.556   2.219   0.264  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.534   2.414  -1.508  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.409  -1.986   2.155  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.893  -0.307   1.783  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.253  -1.347   2.348  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.743   0.323   1.962  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.480   0.062  -0.361  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.504   0.572   0.953  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.210  -1.241   1.176  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.510   0.092   1.529  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.903   0.568   1.684  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.853   0.945   1.725  1.00  0.00           H  
HETATM   50  H18 UNL     1       8.272   1.398   1.645  1.00  0.00           H  
HETATM   51  H19 UNL     1      11.300  -0.410  -1.301  1.00  0.00           H  
HETATM   52  H20 UNL     1      10.460  -0.720   0.285  1.00  0.00           H  
HETATM   53  H21 UNL     1      12.051   0.210   0.224  1.00  0.00           H  
HETATM   54  H22 UNL     1       8.318   0.872  -2.528  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.853   0.408  -2.467  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.834  -0.385  -2.660  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.888  -1.964  -1.505  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.613  -2.844   0.021  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.766  -3.523   0.055  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.981  -2.735  -1.509  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    5   32
CONECT    5    6
CONECT    6    7
CONECT    7    8   32   32
CONECT    8    9   31
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   30   44
CONECT   12   13   45   46
CONECT   13   14
CONECT   14   15   15   29
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   28
CONECT   18   19   19   27
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   26
CONECT   22   23   24   24   25
CONECT   22   25
CONECT   23   51   52   53
CONECT   26   27   27   54
CONECT   27   55
CONECT   28   29   29
CONECT   29   56
CONECT   30   31   57   58
CONECT   31   59   60
END

HMDB0252951
     RDKit          3D
3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piper...
 60 63  0  0  0  0  0  0  0  0999 V2000
   -9.5598    0.5087    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632    0.8152   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    2.2258   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -0.0832   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319   -0.8690   -2.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -1.4563   -1.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -1.1031   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -1.5915    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -1.1109    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -0.7192    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.7506    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -0.4425    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.4509   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -0.1786   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.0944    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.3662    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    0.3635   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    0.6414   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    0.9224    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    1.1814    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    1.1654   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819    1.4923   -0.4745 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.1006   -0.0084   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258    2.1636   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249    2.4014    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    0.8835   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4051    0.6289   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    0.0926   -1.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -0.1704   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -2.0519   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -2.5333   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494   -0.2337   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1403    1.4205    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2772   -0.3044    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670    0.3101    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4187    0.7975   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9933    2.9628   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557    2.2191    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    2.4140   -1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -1.9860    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -0.3069    1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.3467    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.3226    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797    0.0617   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    0.5720    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.2412    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.0917    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.5681    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    0.9453    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.3982    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3004   -0.4105   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -0.7195    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    0.2101    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3181    0.8719   -2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.4078   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.3853   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.9637   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -2.8441    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -3.5231    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -2.7352   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 21 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
  7 32  2  0
 32  4  1  0
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 29 14  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  9 40  1  0
  9 41  1  0
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 16 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate	MeSH

Chemical Formula

C₂₃H₂₈N₄O₄S

Average Molecular Weight

456.56

Monoisotopic Molecular Weight

456.183126572

IUPAC Name

2-(4-methanesulfonylphenyl)-5-({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}methoxy)pyridine

Traditional Name

5-{[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy}-2-(4-methanesulfonylphenyl)pyridine

CAS Registry Number

Not Available

SMILES

CC(C)C1=NOC(=N1)N1CCC(COC2=CC=C(N=C2)C2=CC=C(C=C2)S(C)(=O)=O)CC1

InChI Identifier

InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3

InChI Key

AYJRTVVIBJSSKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Benzenesulfonyl group
Dialkylarylamine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Piperidine
1,2,4-oxadiazole
Azole
Heteroaromatic compound
Oxadiazole
Sulfonyl
Sulfone
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.02	ALOGPS
logP	4.11	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	3.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	98.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.81 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.063	30932474
DeepCCS	[M-H]-	215.705	30932474
DeepCCS	[M-2H]-	248.59	30932474
DeepCCS	[M+Na]+	224.257	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.2985 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2517.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	213.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	592.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	638.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1228.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	466.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1615.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	276.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole	CC(C)C1=NOC(=N1)N1CCC(COC2=CC=C(N=C2)C2=CC=C(C=C2)S(C)(=O)=O)CC1	5322.6	Standard polar	33892256
3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole	CC(C)C1=NOC(=N1)N1CCC(COC2=CC=C(N=C2)C2=CC=C(C=C2)S(C)(=O)=O)CC1	3840.9	Standard non polar	33892256
3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole	CC(C)C1=NOC(=N1)N1CCC(COC2=CC=C(N=C2)C2=CC=C(C=C2)S(C)(=O)=O)CC1	4292.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-6539400000-8d0da0a78d345cd28bc6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 10V, Positive-QTOF	splash10-0a4i-2033900000-e5a0c74ec5adab8ba7ef	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 20V, Positive-QTOF	splash10-0002-6159100000-1f270919bfcca2118619	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 40V, Positive-QTOF	splash10-00ke-9010000000-7f964b40c96c2a15d4da	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 10V, Negative-QTOF	splash10-0a4j-1156900000-438a3795aabb09b7141f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 20V, Negative-QTOF	splash10-054k-8598700000-753fb08f31a3cc51dbb7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 40V, Negative-QTOF	splash10-004j-9350000000-f27b72cdee159d58ad2b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 10V, Positive-QTOF	splash10-0a4i-0000900000-61776a62b3c7d52e6503	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 20V, Positive-QTOF	splash10-0a4i-0025900000-91b892a1f2efafd4a78c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 40V, Positive-QTOF	splash10-0gwb-3796300000-245cc42e0621967073e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 10V, Negative-QTOF	splash10-0a4i-0010900000-53d7aa19687b51320c97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 20V, Negative-QTOF	splash10-0a4s-1019500000-e36b2d21cc5e6f24ed83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole 40V, Negative-QTOF	splash10-005a-9751200000-e12a43472f8edabe1398	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12627

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24996872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole (HMDB0252951)

MOL for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

3D MOL for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

3D SDF for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

3D-SDF for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

PDB for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

3D PDB for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

SMILES for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

INCHI for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

Structure for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

3D Structure for HMDB0252951 (3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra