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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 02:28:05 UTC

Update Date

2021-09-26 22:48:55 UTC

HMDB ID

HMDB0242279

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review very few articles have been published on (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 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

HMDB0242279
     RDKit          3D
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.9322   -0.7317    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -0.5885   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.3650   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.0549   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.1310    0.6846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.2947    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.2069    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.0245    0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.2015    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    1.1465   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.1208   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.1489   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    0.9660   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    0.5091   -0.6158 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8052    0.2519    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -0.7487   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.5836   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.3944   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.3041    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.5302   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.5198    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    0.2503    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.9950    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.5770   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    1.2990   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -0.0881   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    0.5698   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    1.1803    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.1187    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.2452   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.9836   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.0810    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.0376   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.1593   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -0.1690    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929    1.2440    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.4636    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -2.1914    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.7580   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -2.0271    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.6012    1.8090 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  1  0
 14 16  2  0
 14 17  2  0
 11 18  1  0
 18 19  1  0
  7 20  2  0
 20  4  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv1652308292104382D          

 20 21  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -5.7580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -6.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -5.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -6.2429    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  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
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242279

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NOC(=N1)N1CCC(COS(C)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O4S/c1-9(2)11-13-12(19-14-11)15-6-4-10(5-7-15)8-18-20(3,16)17/h9-10H,4-8H2,1-3H3

> <INCHI_KEY>
QJWSXYVTYPMVON-UHFFFAOYSA-N

> <FORMULA>
C12H21N3O4S

> <MOLECULAR_WEIGHT>
303.38

> <EXACT_MASS>
303.125277342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22515457323949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1923928959999994

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.40267699510805716

> <JCHEM_POLAR_SURFACE_AREA>
85.53

> <JCHEM_REFRACTIVITY>
75.69659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242279
     RDKit          3D
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.9322   -0.7317    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -0.5885   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.3650   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.0549   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.1310    0.6846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.2947    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.2069    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.0245    0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.2015    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    1.1465   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.1208   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.1489   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    0.9660   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    0.5091   -0.6158 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8052    0.2519    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -0.7487   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.5836   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.3944   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.3041    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.5302   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.5198    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    0.2503    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.9950    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.5770   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    1.2990   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -0.0881   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    0.5698   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    1.1803    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.1187    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.2452   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.9836   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.0810    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.0376   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.1593   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -0.1690    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929    1.2440    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.4636    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -2.1914    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.7580   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -2.0271    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.6012    1.8090 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  1  0
 14 16  2  0
 14 17  2  0
 11 18  1  0
 18 19  1  0
  7 20  2  0
 20  4  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 29-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-21         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.057  -9.663   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.589  -9.502   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -5.494 -10.748   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -6.399 -11.994   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.740  -9.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.248 -11.653   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                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   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   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0242279
HETATM    1  C1  UNL     1       5.932  -0.732   0.727  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.021  -0.588  -0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.626   0.365  -1.486  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.738  -0.055  -0.006  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.641   1.131   0.685  1.00  0.00           N  
HETATM    6  O1  UNL     1       2.370   1.295   1.067  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.727   0.207   0.588  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.311   0.025   0.792  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.514   1.201   0.931  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.419   1.146  -0.321  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.157  -0.121  -0.249  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.299  -0.149  -1.248  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.053   0.966  -0.826  1.00  0.00           O  
HETATM   14  S1  UNL     1      -5.661   0.509  -0.616  1.00  0.00           S  
HETATM   15  C10 UNL     1      -5.805   0.252   1.199  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.972  -0.749  -1.311  1.00  0.00           O  
HETATM   17  O4  UNL     1      -6.587   1.584  -0.964  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.410  -1.394  -0.188  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.251  -1.304   0.776  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.527  -0.530  -0.032  1.00  0.00           N  
HETATM   21  H1  UNL     1       5.466  -1.520   1.375  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.828   0.250   1.261  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.954  -0.995   0.469  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.874  -1.577  -0.986  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.858   1.299  -0.959  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.514  -0.088  -1.985  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.852   0.570  -2.248  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.193   1.180   1.797  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.073   2.119   0.840  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.845   1.245  -1.254  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.128   1.984  -0.234  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.733  -0.081   0.760  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.831  -1.038  -1.406  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.789   0.159  -2.237  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.786  -0.169   1.358  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.693   1.244   1.654  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.024  -0.464   1.537  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.082  -2.191   0.216  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.094  -1.758  -1.201  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.516  -2.027   0.419  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.505  -1.601   1.809  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5    5   20
CONECT    5    6
CONECT    6    7
CONECT    7    8   20   20
CONECT    8    9   19
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   18   32
CONECT   12   13   33   34
CONECT   13   14
CONECT   14   15   16   16   17
CONECT   14   17
CONECT   15   35   36   37
CONECT   18   19   38   39
CONECT   19   40   41
END

HMDB0242279
     RDKit          3D
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate
 41 42  0  0  0  0  0  0  0  0999 V2000
    5.9322   -0.7317    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214   -0.5885   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.3650   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.0549   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.1310    0.6846 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.2947    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.2069    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.0245    0.7918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.2015    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    1.1465   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -0.1208   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.1489   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531    0.9660   -0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    0.5091   -0.6158 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.8052    0.2519    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -0.7487   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.5836   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.3944   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.3041    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.5302   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   -1.5198    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    0.2503    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.9950    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.5770   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    1.2990   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -0.0881   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    0.5698   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    1.1803    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    2.1187    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.2452   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.9836   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.0810    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.0376   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.1593   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -0.1690    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929    1.2440    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -0.4636    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -2.1914    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.7580   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -2.0271    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.6012    1.8090 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  1  0
 14 16  2  0
 14 17  2  0
 11 18  1  0
 18 19  1  0
  7 20  2  0
 20  4  1  0
 19  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  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 methanesulfonic acid	Generator
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulphonate	Generator
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulphonic acid	Generator

Chemical Formula

C₁₂H₂₁N₃O₄S

Average Molecular Weight

303.38

Monoisotopic Molecular Weight

303.125277342

IUPAC Name

{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}methyl methanesulfonate

Traditional Name

[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl methanesulfonate

CAS Registry Number

Not Available

SMILES

CC(C)C1=NOC(=N1)N1CCC(COS(C)(=O)=O)CC1

InChI Identifier

InChI=1S/C12H21N3O4S/c1-9(2)11-13-12(19-14-11)15-6-4-10(5-7-15)8-18-20(3,16)17/h9-10H,4-8H2,1-3H3

InChI Key

QJWSXYVTYPMVON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Piperidine
Organosulfonic acid ester
Sulfonic acid ester
1,2,4-oxadiazole
Azole
Methanesulfonate
Heteroaromatic compound
Oxadiazole
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	2.04	ALOGPS
logP	2.19	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	32.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.24	30932474
DeepCCS	[M-H]-	176.882	30932474
DeepCCS	[M-2H]-	209.769	30932474
DeepCCS	[M+Na]+	185.334	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.6	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.5	32859911
AllCCS	[M-H]-	169.4	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	170.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.8 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0579 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1952.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	448.2 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	572.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	928.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.9 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	1395.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	313.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	198.3 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	34.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate	CC(C)C1=NOC(=N1)N1CCC(COS(C)(=O)=O)CC1	3351.4	Standard polar	33892256
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate	CC(C)C1=NOC(=N1)N1CCC(COS(C)(=O)=O)CC1	2244.8	Standard non polar	33892256
(1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate	CC(C)C1=NOC(=N1)N1CCC(COS(C)(=O)=O)CC1	2325.4	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 - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8590000000-6ab5f6b1a96b28e209fc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 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 - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 10V, Positive-QTOF	splash10-0udi-0009000000-7900a8dad85ea67b3a9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 20V, Positive-QTOF	splash10-0pb9-2093000000-cf5b96c81280acad519a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 40V, Positive-QTOF	splash10-0002-9410000000-3e7311da98fbbf18ef44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 10V, Negative-QTOF	splash10-0udi-0009000000-3337840cde7141dffaef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 20V, Negative-QTOF	splash10-0f7o-7496000000-32caa434e5edf3401c4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate 40V, Negative-QTOF	splash10-002f-9240000000-8351be41f553c1c9a4f0	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28537388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57930198

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 (1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate (HMDB0242279)

MOL for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

3D MOL for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

3D SDF for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

3D-SDF for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

PDB for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

3D PDB for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

SMILES for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

INCHI for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

Structure for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

3D Structure for HMDB0242279 ((1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl)methyl methanesulfonate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra