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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:13:04 UTC

Update Date

2021-09-26 22:55:04 UTC

HMDB ID

HMDB0246181

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide

Description

N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide, also known as SNS 032 or BMS 387032, belongs to the class of organic compounds known as piperidinecarboxamides. Piperidinecarboxamides are compounds containing a piperidine ring substituted with a carboxamide functional group. Based on a literature review a significant number of articles have been published on N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(5-(((5-(1,1-dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 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


  Mrv1533004241521112D          

 25 27  0  0  0  0            999 V2000
    2.8882   -4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -5.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -6.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -6.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.5498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -9.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -8.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -9.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507  -10.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376  -10.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353  -10.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068  -11.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915  -11.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045  -10.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330  -10.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -9.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

HMDB0246181
     RDKit          3D
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidi...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.1153    0.6170   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    0.7811    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520    2.2002    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    0.4874    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.1839    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.1634   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.2354   -0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.9015    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -3.1469    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -2.7306    2.1969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -2.0416    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.8729    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.3303   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.9611    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.3595    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -0.0702   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2269    2.6064    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6990   -2.2016   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6996   -0.1870    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4599   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -0.7321   -1.8759 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
  8 25  1  0
 25  5  1  0
 24 11  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
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 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END


  Mrv1533004241521112D          

 25 27  0  0  0  0            999 V2000
    2.8882   -4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -5.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -6.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -6.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -6.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.5498    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -9.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396   -8.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -9.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507  -10.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376  -10.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353  -10.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068  -11.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915  -11.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045  -10.8286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330  -10.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -9.7667    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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246181

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCNCC3)S2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)

> <INCHI_KEY>
OUSFTKFNBAZUKL-UHFFFAOYSA-N

> <FORMULA>
C17H24N4O2S2

> <MOLECULAR_WEIGHT>
380.53

> <EXACT_MASS>
380.134068377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67525783738394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.890117872922845

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.852902323597077

> <JCHEM_PKA_STRONGEST_BASIC>
10.064845954893986

> <JCHEM_POLAR_SURFACE_AREA>
80.05000000000001

> <JCHEM_REFRACTIVITY>
101.29309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246181
     RDKit          3D
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidi...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.1153    0.6170   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    0.7811    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520    2.2002    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    0.4874    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.1839    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.1634   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.2354   -0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.9015    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -3.1469    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -2.7306    2.1969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -2.0416    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.8729    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.3303   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.9611    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.3595    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -0.0702   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.3365   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    0.4956   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.7364   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082    2.1156   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.1631   -0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589   -0.1239    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -0.5148   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.3919    2.1384 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -1.2372    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602    0.9273   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046    1.3619   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -0.4249   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963    2.8337   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    2.6064    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    2.3732   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -0.4948    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780    1.2597    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357    0.4730    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.5454   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -3.7263    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -3.7953    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -2.2016   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -0.1645    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.7931   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.5823   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.5666    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    3.1200   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    2.2205   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    1.4513    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.9228    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -0.1870    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4599   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -0.7321   -1.8759 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
  8 25  1  0
 25  5  1  0
 24 11  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.391  -7.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.391  -9.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.851  -9.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.931  -9.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.391 -10.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.637 -11.543   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.161 -13.008   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.621 -13.008   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.145 -11.543   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.716 -14.254   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.185 -14.093   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.279 -15.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.755 -16.804   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.509 -17.709   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.736 -16.804   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -0.261 -15.339   0.000  0.00  0.00           S+0
HETATM   17  N   UNK     0      -2.201 -17.279   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.521 -18.786   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.377 -19.816   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.986 -19.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.306 -20.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.771 -21.244   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.915 -20.213   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.595 -18.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.130 -18.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0246181
HETATM    1  C1  UNL     1      -7.115   0.617  -0.599  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.014   0.781   0.452  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.552   2.200   0.404  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.629   0.487   1.821  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.916  -0.184   0.204  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.984  -0.163  -0.826  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.217  -1.235  -0.615  1.00  0.00           N  
HETATM    8  C7  UNL     1      -3.601  -1.902   0.448  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.001  -3.147   1.008  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.752  -2.731   2.197  1.00  0.00           S  
HETATM   11  C9  UNL     1      -0.312  -2.042   1.402  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.005  -1.873   0.073  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.138  -1.330  -0.223  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.965  -0.961   0.741  1.00  0.00           C  
HETATM   15  N3  UNL     1       3.242  -0.360   0.521  1.00  0.00           N  
HETATM   16  C12 UNL     1       3.714  -0.070  -0.779  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.901  -0.337  -1.735  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.035   0.496  -1.076  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.380   1.736  -0.308  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.808   2.116  -0.611  1.00  0.00           C  
HETATM   21  N4  UNL     1       7.764   1.163  -0.131  1.00  0.00           N  
HETATM   22  C16 UNL     1       7.159  -0.124   0.131  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.145  -0.515  -0.899  1.00  0.00           C  
HETATM   24  S2  UNL     1       1.106  -1.392   2.138  1.00  0.00           S  
HETATM   25  O2  UNL     1      -4.639  -1.237   0.929  1.00  0.00           O  
HETATM   26  H1  UNL     1      -8.060   0.927  -0.135  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.905   1.362  -1.407  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.108  -0.425  -0.972  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.396   2.834  -0.005  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.227   2.606   1.371  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.715   2.373  -0.331  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.237  -0.495   2.210  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.278   1.260   2.531  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.736   0.473   1.719  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.889   0.545  -1.618  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.858  -3.726   1.437  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.617  -3.795   0.173  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.699  -2.202  -0.743  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.841  -0.164   1.335  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.040   0.793  -2.169  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.746   2.582  -0.662  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.276   1.567   0.782  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.030   3.120  -0.175  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.948   2.221  -1.702  1.00  0.00           H  
HETATM   45  H20 UNL     1       8.246   1.451   0.745  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.952  -0.923   0.100  1.00  0.00           H  
HETATM   47  H22 UNL     1       6.700  -0.187   1.142  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.665  -1.460  -0.577  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.662  -0.732  -1.876  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    5
CONECT    3   29   30   31
CONECT    4   32   33   34
CONECT    5    6    6   25
CONECT    6    7   35
CONECT    7    8    8
CONECT    8    9   25
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   12   24
CONECT   12   13   38
CONECT   13   14   14
CONECT   14   15   24
CONECT   15   16   39
CONECT   16   17   17   18
CONECT   18   19   23   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   45
CONECT   22   23   46   47
CONECT   23   48   49
END

HMDB0246181
     RDKit          3D
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidi...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.1153    0.6170   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140    0.7811    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520    2.2002    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    0.4874    1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.1839    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.1634   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.2354   -0.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.9015    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -3.1469    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -2.7306    2.1969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -2.0416    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.8729    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.3303   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.9611    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.3595    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -0.0702   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.3365   -1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    0.4956   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.7364   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082    2.1156   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7636    1.1631   -0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589   -0.1239    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -0.5148   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -1.3919    2.1384 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386   -1.2372    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602    0.9273   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9046    1.3619   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -0.4249   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963    2.8337   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269    2.6064    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    2.3732   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -0.4948    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780    1.2597    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7357    0.4730    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.5454   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -3.7263    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -3.7953    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -2.2016   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -0.1645    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.7931   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.5823   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.5666    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    3.1200   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9476    2.2205   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2463    1.4513    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.9228    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -0.1870    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4599   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -0.7321   -1.8759 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
  8 25  1  0
 25  5  1  0
 24 11  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BMS 387032	ChEBI
BMS-387032	ChEBI
SNS 032	ChEBI
SNS-032	ChEBI
N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulphanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide	HMDB
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide	ChEBI

Chemical Formula

C₁₇H₂₄N₄O₂S₂

Average Molecular Weight

380.53

Monoisotopic Molecular Weight

380.134068377

IUPAC Name

N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

Traditional Name

N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)piperidine-4-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCNCC3)S2)O1

InChI Identifier

InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)

InChI Key

OUSFTKFNBAZUKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinecarboxamides. Piperidinecarboxamides are compounds containing a piperidine ring substituted with a carboxamide functional group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinecarboxylic acids and derivatives

Direct Parent

Piperidinecarboxamides

Alternative Parents

Substituents

Piperidinecarboxamide
Aryl thioether
N-arylamide
2,5-disubstituted 1,3-oxazole
2,5-disubstituted 1,3-thiazole
Alkylarylthioether
Azole
Heteroaromatic compound
Oxazole
Thiazole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Secondary amine
Sulfenyl compound
Thioether
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
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)

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	2.49	ALOGPS
logP	1.89	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.29 m³·mol⁻¹	ChemAxon
Polarizability	42.68 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.402	30932474
DeepCCS	[M-H]-	180.044	30932474
DeepCCS	[M-2H]-	213.681	30932474
DeepCCS	[M+Na]+	188.908	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	184.3	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCNCC3)S2)O1	3839.7	Standard polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCNCC3)S2)O1	2955.8	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCNCC3)S2)O1	3221.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCNCC3)[Si](C)(C)C)S2)O1	3100.9	Semi standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCNCC3)[Si](C)(C)C)S2)O1	2632.8	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCNCC3)[Si](C)(C)C)S2)O1	4092.8	Standard polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TMS,isomer #2	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN([Si](C)(C)C)CC3)S2)O1	3442.4	Semi standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TMS,isomer #2	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN([Si](C)(C)C)CC3)S2)O1	2856.3	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TMS,isomer #2	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN([Si](C)(C)C)CC3)S2)O1	4482.5	Standard polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,2TMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)S2)O1	3181.2	Semi standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,2TMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)S2)O1	2875.2	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,2TMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)S2)O1	3977.8	Standard polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TBDMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCNCC3)[Si](C)(C)C(C)(C)C)S2)O1	3269.7	Semi standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TBDMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCNCC3)[Si](C)(C)C(C)(C)C)S2)O1	2810.9	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TBDMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCNCC3)[Si](C)(C)C(C)(C)C)S2)O1	4103.9	Standard polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TBDMS,isomer #2	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN([Si](C)(C)C(C)(C)C)CC3)S2)O1	3695.2	Semi standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TBDMS,isomer #2	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN([Si](C)(C)C(C)(C)C)CC3)S2)O1	3039.1	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,1TBDMS,isomer #2	CC(C)(C)C1=CN=C(CSC2=CN=C(NC(=O)C3CCN([Si](C)(C)C(C)(C)C)CC3)S2)O1	4609.5	Standard polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,2TBDMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)S2)O1	3585.3	Semi standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,2TBDMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)S2)O1	3244.2	Standard non polar	33892256
N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide,2TBDMS,isomer #1	CC(C)(C)C1=CN=C(CSC2=CN=C(N(C(=O)C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)S2)O1	4090.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-015a-9154000000-a6b40ddf6ea85599d94a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 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 - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 10V, Positive-QTOF	splash10-001i-1329000000-587b574114e341be8d8c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 20V, Positive-QTOF	splash10-03k9-4921000000-c4c02dad25a5fff1a4ac	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 40V, Positive-QTOF	splash10-001i-9300000000-cde7b14b5e58aaa4e4e1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 10V, Negative-QTOF	splash10-056r-1397000000-88e8f98248a0942e6bd3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 20V, Negative-QTOF	splash10-0a4i-4593000000-40c575c509b57eab456b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 40V, Negative-QTOF	splash10-053s-8900000000-82302661873ccaeb6380	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 10V, Positive-QTOF	splash10-001i-0009000000-5f5e4f0410ab1d00211b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 20V, Positive-QTOF	splash10-001i-0009000000-18e9803751ea3bdb2901	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 40V, Positive-QTOF	splash10-06si-9623000000-37f5b72ff5d28250f03e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 10V, Negative-QTOF	splash10-004i-0019000000-9e86f006bb0d39db0c94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 20V, Negative-QTOF	splash10-002e-1194000000-9b0bd6336d9e05d3a495	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide 40V, Negative-QTOF	splash10-05rr-5920000000-0ee2ff274ed47b181374	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

DB05969

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2291614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025986

PDB ID

Not Available

ChEBI ID

91399

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 N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide (HMDB0246181)

MOL for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

3D MOL for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

3D SDF for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

3D-SDF for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

PDB for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

3D PDB for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

SMILES for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

INCHI for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

Structure for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

3D Structure for HMDB0246181 (N-(5-(((5-(1,1-Dimethylethyl)-2-oxazolyl)methyl)thio)-2-thiazolyl)-4-piperidinecarboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra