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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:42:44 UTC

Update Date

2021-09-26 22:52:22 UTC

HMDB ID

HMDB0244562

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one

Description

3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Based on a literature review very few articles have been published on 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(((4,7-dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 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

HMDB0244562
     RDKit          3D
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2...
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.5983   -1.1460    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.1062    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.5704    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.2702    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.8985   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.5939   -0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -0.3855    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.4926    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.3702    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.1813    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337   -1.7860    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -2.8914    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -1.3542   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -0.3104   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1369    2.8340   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102123432D          

 23 25  0  0  0  0            999 V2000
   -3.8837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0244562

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)NC(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O2/c1-5-13-8-14(18(22)20-12(13)4)19-9-15-21-16-10(2)6-7-11(3)17(16)23-15/h6-8,19H,5,9H2,1-4H3,(H,20,22)

> <INCHI_KEY>
VDZJXIOFISBBLT-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O2

> <MOLECULAR_WEIGHT>
311.385

> <EXACT_MASS>
311.163376928

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78481310727929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(4,7-dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.626541621333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.545662498031513

> <JCHEM_PKA_STRONGEST_BASIC>
0.8979837903320663

> <JCHEM_POLAR_SURFACE_AREA>
67.16

> <JCHEM_REFRACTIVITY>
91.834

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(4,7-dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244562
     RDKit          3D
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2...
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.5983   -1.1460    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.1062    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.5704    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.2702    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.8985   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.5939   -0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -0.3855    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.4926    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.3702    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1694   -2.8914    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -1.3542   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -0.3104   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.2674   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    1.3832   -2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.1435   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.2203   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.8345   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.4101   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.1236   -0.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.5052    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.8569    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 44  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.250  -5.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.710  -5.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.940  -1.303   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.630   0.031   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.090  -2.637   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.250  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   12                                                       
CONECT   21   18                                                            
CONECT   22   15                                                            
CONECT   23    4                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0244562
HETATM    1  C1  UNL     1       5.598  -1.146   1.155  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.753  -0.106   1.852  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.913   0.570   0.838  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.561   0.270   0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.781   0.898  -0.233  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.387   0.594  -0.370  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.262  -0.386   0.462  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.702  -0.493   0.104  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.588  -1.370   0.624  1.00  0.00           N  
HETATM   10  C8  UNL     1      -3.799  -1.181   0.069  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.034  -1.786   0.229  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.169  -2.891   1.191  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.117  -1.354  -0.507  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.983  -0.310  -1.416  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.740   0.267  -1.549  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.559   1.383  -2.507  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.635  -0.143  -0.825  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.381   0.220  -0.760  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.377   1.834  -1.050  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.660   2.410  -1.915  1.00  0.00           O  
HETATM   21  N3  UNL     1       3.681   2.124  -0.926  1.00  0.00           N  
HETATM   22  C17 UNL     1       4.462   1.505   0.007  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.890   1.857   0.106  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.172  -2.172   1.345  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.599  -1.035   0.056  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.646  -1.114   1.527  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.400   0.677   2.319  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.130  -0.612   2.619  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.120  -0.460   1.355  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.186   1.086  -1.088  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.198  -0.105   1.551  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.250  -1.385   0.410  1.00  0.00           H  
HETATM   33  H10 UNL     1      -5.790  -3.734   0.768  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.175  -3.374   1.403  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.554  -2.568   2.172  1.00  0.00           H  
HETATM   36  H13 UNL     1      -7.104  -1.792  -0.420  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.846   0.036  -2.005  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.742   2.044  -2.131  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.321   0.936  -3.494  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.463   2.018  -2.590  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.137   2.834  -1.544  1.00  0.00           H  
HETATM   42  H19 UNL     1       6.335   2.008  -0.919  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.011   2.831   0.635  1.00  0.00           H  
HETATM   44  H21 UNL     1       6.486   1.112   0.649  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   22   22
CONECT    4    5    5   29
CONECT    5    6   19
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9    9   18
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   33   34   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   17   17
CONECT   16   38   39   40
CONECT   17   18
CONECT   19   20   20   21
CONECT   21   22   41
CONECT   22   23
CONECT   23   42   43   44
END

HMDB0244562
     RDKit          3D
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2...
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.5983   -1.1460    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.1062    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.5704    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.2702    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.8985   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.5939   -0.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -0.3855    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.4926    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.3702    0.6241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -1.1813    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337   -1.7860    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -2.8914    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -1.3542   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   -0.3104   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    0.2674   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    1.3832   -2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.1435   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.2203   -0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    1.8345   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.4101   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    2.1236   -0.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.5052    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.8569    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -2.1721    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -1.0347    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -1.1138    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002    0.6774    2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -0.6119    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.4598    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.0862   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.1053    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -1.3846    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904   -3.7342    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -3.3740    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -2.5678    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.7921   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8459    0.0365   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    2.0445   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.9357   -3.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    2.0184   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    2.8340   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    2.0078   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106    2.8311    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.1117    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22  3  2  0
 18  8  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₃O₂

Average Molecular Weight

311.385

Monoisotopic Molecular Weight

311.163376928

IUPAC Name

3-{[(4,7-dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one

Traditional Name

3-{[(4,7-dimethyl-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-1H-pyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC1=C(C)NC(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1

InChI Identifier

InChI=1S/C18H21N3O2/c1-5-13-8-14(18(22)20-12(13)4)19-9-15-21-16-10(2)6-7-11(3)17(16)23-15/h6-8,19H,5,9H2,1-4H3,(H,20,22)

InChI Key

VDZJXIOFISBBLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
Aminopyridine
Dihydropyridine
Pyridinone
Methylpyridine
Secondary aliphatic/aromatic amine
Aralkylamine
Hydropyridine
Pyridine
Benzenoid
Oxazole
Azole
Heteroaromatic compound
Lactam
Secondary amine
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.03	ALOGPS
logP	2.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.55	ChemAxon
pKa (Strongest Basic)	0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.83 m³·mol⁻¹	ChemAxon
Polarizability	35.78 Å³	ChemAxon
Number of Rings	3	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]+	187.234	30932474
DeepCCS	[M-H]-	184.876	30932474
DeepCCS	[M-2H]-	218.87	30932474
DeepCCS	[M+Na]+	194.478	30932474

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.	5.14 minutes	32390414
Predicted by Siyang on May 30, 2022	13.162 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1869.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	96.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	496.2 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	677.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1131.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.4 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	1479.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	240.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	168.8 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	35.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one	CCC1=C(C)NC(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	3733.2	Standard polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one	CCC1=C(C)NC(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	2741.4	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one	CCC1=C(C)NC(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	3015.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	2988.0	Semi standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	2969.7	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	3781.5	Standard polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #2	CCC1=C(C)[NH]C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C)=C1	2913.8	Semi standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #2	CCC1=C(C)[NH]C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C)=C1	2949.4	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TMS,isomer #2	CCC1=C(C)[NH]C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C)=C1	3551.4	Standard polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,2TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C)=C1	2949.8	Semi standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,2TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C)=C1	3002.8	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,2TMS,isomer #1	CCC1=C(C)N([Si](C)(C)C)C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C)=C1	3305.8	Standard polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	3154.8	Semi standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	3157.3	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(NCC2=NC3=C(C)C=CC(C)=C3O2)=C1	3775.9	Standard polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #2	CCC1=C(C)[NH]C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C(C)(C)C)=C1	3108.7	Semi standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #2	CCC1=C(C)[NH]C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C(C)(C)C)=C1	3116.1	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,1TBDMS,isomer #2	CCC1=C(C)[NH]C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C(C)(C)C)=C1	3644.0	Standard polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,2TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C(C)(C)C)=C1	3359.5	Semi standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,2TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C(C)(C)C)=C1	3333.8	Standard non polar	33892256
3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one,2TBDMS,isomer #1	CCC1=C(C)N([Si](C)(C)C(C)(C)C)C(=O)C(N(CC2=NC3=C(C)C=CC(C)=C3O2)[Si](C)(C)C(C)(C)C)=C1	3477.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0920000000-5bbc0d5b405181554a32	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 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-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 10V, Positive-QTOF	splash10-03di-0009000000-7b79dc18f47f2cff67a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 20V, Positive-QTOF	splash10-03di-0269000000-af91d06f6ecfb8afaf9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 40V, Positive-QTOF	splash10-0hhl-1900000000-46c7d3bcb9886fe9b8aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 10V, Negative-QTOF	splash10-03di-0009000000-861f50efdb7c194acb39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 20V, Negative-QTOF	splash10-03di-0039000000-4eb9f1568a96938527ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 40V, Negative-QTOF	splash10-052g-2911000000-e3093a35c37b03a151ef	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

54819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60832

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-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one (HMDB0244562)

MOL for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

3D MOL for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

3D SDF for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

3D-SDF for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

PDB for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

3D PDB for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

SMILES for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

INCHI for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

Structure for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

3D Structure for HMDB0244562 (3-(((4,7-Dimethyl-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra