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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:22:26 UTC

Update Date

2021-09-26 23:14:52 UTC

HMDB ID

HMDB0258155

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

Description

2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide, also known as (2-(4-(2-benzimidazol-2ylthio)ethyl)piperazin-1yl)-N-(2,4-bis(methylthio)-6-methyl-3-pyridyl)acetamide or K604 compound, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4-[2-(1h-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-n-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide 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

  Mrv1652309112121222D          

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   -1.8212   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0258155
     RDKit          3D
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-b...
 63 66  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112121222D          

 33 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0258155

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)

> <INCHI_KEY>
VGGMTOYKEDKFLN-UHFFFAOYSA-N

> <FORMULA>
C23H30N6OS3

> <MOLECULAR_WEIGHT>
502.71

> <EXACT_MASS>
502.164323132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
56.13967318031956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[2-(1H-1,3-benzodiazol-2-ylsulfanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.854924574

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.405095748833386

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.414635377246325

> <JCHEM_PKA_STRONGEST_BASIC>
6.921933700547725

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
144.1009

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[2-(1H-1,3-benzodiazol-2-ylsulfanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258155
     RDKit          3D
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-b...
 63 66  0  0  0  0  0  0  0  0999 V2000
   -4.2104   -4.0014    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -2.4501    1.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.1923    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -1.0030    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.0292    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7260    0.1608    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.7573   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.6282   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    1.7045   -1.7324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    3.1769   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -0.3577    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.4852   -0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.3214   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.9994   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -1.5262   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.7186   -1.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.6484   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.5535   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.0343   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.9875   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    2.8274    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.7362    1.7299 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.9802    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    1.1290    0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    0.3834    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384    0.1663   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -0.6776    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735   -1.3242    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260   -1.1260    2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -0.2748    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    0.1151    2.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -0.3251   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.1730   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -3.7859   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -4.3618    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -4.7742    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890   -1.6474    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238    1.1362    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303    0.2139    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3313   -0.6757    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    3.0477    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    3.2584   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    4.1024   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.0723    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -1.3724   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.5871   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    0.6812   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    0.9868   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    2.5788   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.6742    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    2.6761   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.4801   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.5257    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    3.4533    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    0.6980   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499   -0.8414   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573   -1.9896    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745   -1.6262    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -0.2364    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.5802   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.7111    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.1607   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.2388   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
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 18 19  1  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 11  3  1  0
 33 16  1  0
 31 23  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
 10 41  1  0
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 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.630 -15.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.400 -14.640   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.940 -14.640   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.710 -13.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.940 -11.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.400 -11.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.630 -13.306   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -2.630 -10.639   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -1.090 -10.639   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.710 -10.639   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.940  -9.305   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.400  -9.305   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.710  -7.971   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.940  -6.638   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.710  -5.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.400  -3.970   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.630  -5.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.400  -6.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -0.320  -1.303   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   32  S   UNK     0      -7.250 -13.306   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0      -8.020 -11.972   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   23                                                       
CONECT   32    4   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0258155
HETATM    1  C1  UNL     1      -4.210  -4.001   0.882  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.169  -2.450   1.821  1.00  0.00           S  
HETATM    3  C2  UNL     1      -5.166  -1.192   1.041  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.512  -1.003   1.330  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.275  -0.029   0.723  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.726   0.161   1.047  1.00  0.00           C  
HETATM    7  N1  UNL     1      -6.659   0.757  -0.188  1.00  0.00           N  
HETATM    8  C6  UNL     1      -5.358   0.628  -0.515  1.00  0.00           C  
HETATM    9  S2  UNL     1      -4.596   1.705  -1.732  1.00  0.00           S  
HETATM   10  C7  UNL     1      -3.926   3.177  -0.887  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.597  -0.358   0.104  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.218  -0.485  -0.246  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.764  -1.321  -1.276  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.650  -1.999  -1.910  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.378  -1.526  -1.726  1.00  0.00           C  
HETATM   16  N3  UNL     1      -0.400  -0.719  -1.070  1.00  0.00           N  
HETATM   17  C11 UNL     1      -0.508   0.648  -1.521  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.417   1.553  -0.722  1.00  0.00           C  
HETATM   19  N4  UNL     1       1.715   1.034  -0.795  1.00  0.00           N  
HETATM   20  C13 UNL     1       2.727   1.988  -0.874  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.926   2.827   0.362  1.00  0.00           C  
HETATM   22  S3  UNL     1       3.340   1.736   1.730  1.00  0.00           S  
HETATM   23  C15 UNL     1       4.932   0.980   1.451  1.00  0.00           C  
HETATM   24  N5  UNL     1       5.777   1.129   0.417  1.00  0.00           N  
HETATM   25  C16 UNL     1       6.886   0.383   0.580  1.00  0.00           C  
HETATM   26  C17 UNL     1       8.038   0.166  -0.151  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.043  -0.678   0.270  1.00  0.00           C  
HETATM   28  C19 UNL     1       8.873  -1.324   1.475  1.00  0.00           C  
HETATM   29  C20 UNL     1       7.726  -1.126   2.232  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.730  -0.275   1.790  1.00  0.00           C  
HETATM   31  N6  UNL     1       5.529   0.115   2.289  1.00  0.00           N  
HETATM   32  C22 UNL     1       1.977  -0.325  -0.658  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.935  -1.173  -1.377  1.00  0.00           C  
HETATM   34  H1  UNL     1      -4.761  -3.786  -0.076  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.192  -4.362   0.641  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.719  -4.774   1.493  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.989  -1.647   2.066  1.00  0.00           H  
HETATM   38  H5  UNL     1      -9.024   1.136   0.625  1.00  0.00           H  
HETATM   39  H6  UNL     1      -8.830   0.214   2.151  1.00  0.00           H  
HETATM   40  H7  UNL     1      -9.331  -0.676   0.652  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.951   3.048   0.213  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.859   3.258  -1.207  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.416   4.102  -1.205  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.560   0.072   0.328  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.333  -1.372  -2.846  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.049  -2.587  -1.599  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.102   0.681  -2.575  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.523   0.987  -1.470  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.403   2.579  -1.165  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.012   1.674   0.321  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.548   2.676  -1.752  1.00  0.00           H  
HETATM   52  H19 UNL     1       3.695   1.480  -1.128  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.120   3.526   0.558  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.843   3.453   0.162  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.128   0.698  -1.095  1.00  0.00           H  
HETATM   56  H23 UNL     1       9.950  -0.841  -0.317  1.00  0.00           H  
HETATM   57  H24 UNL     1       9.657  -1.990   1.816  1.00  0.00           H  
HETATM   58  H25 UNL     1       7.575  -1.626   3.183  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.147  -0.236   3.217  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.975  -0.580  -1.084  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.977  -0.711   0.396  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.145  -1.161  -2.484  1.00  0.00           H  
HETATM   63  H30 UNL     1       1.009  -2.239  -1.078  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   37
CONECT    5    6    7    7
CONECT    6   38   39   40
CONECT    7    8
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   41   42   43
CONECT   11   12
CONECT   12   13   44
CONECT   13   14   14   15
CONECT   15   16   45   46
CONECT   16   17   33
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   32
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23
CONECT   23   24   24   31
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   31
CONECT   31   59
CONECT   32   33   60   61
CONECT   33   62   63
END

HMDB0258155
     RDKit          3D
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-b...
 63 66  0  0  0  0  0  0  0  0999 V2000
   -4.2104   -4.0014    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -2.4501    1.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.1923    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124   -1.0030    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749   -0.0292    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7260    0.1608    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.7573   -0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.6282   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    1.7045   -1.7324 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    3.1769   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969   -0.3577    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184   -0.4852   -0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -1.3214   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.9994   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -1.5262   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -0.7186   -1.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.6484   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    1.5535   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.0343   -0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.9875   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    2.8274    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    1.7362    1.7299 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.9802    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    1.1290    0.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856    0.3834    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384    0.1663   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -0.6776    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8735   -1.3242    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260   -1.1260    2.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7305   -0.2748    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    0.1151    2.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -0.3251   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.1730   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -3.7859   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920   -4.3618    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -4.7742    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890   -1.6474    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238    1.1362    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303    0.2139    2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3313   -0.6757    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    3.0477    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    3.2584   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    4.1024   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.0723    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -1.3724   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.5871   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    0.6812   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    0.9868   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    2.5788   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    1.6742    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    2.6761   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.4801   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196    3.5257    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428    3.4533    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    0.6980   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499   -0.8414   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6573   -1.9896    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745   -1.6262    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -0.2364    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.5802   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -0.7111    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.1607   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.2388   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
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  6 40  1  0
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 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-[2-(1H-Benzimidazol-2-ylsulphanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulphanyl)pyridin-3-yl]acetamide	Generator
2-{4-[2-(1H-1,3-benzodiazol-2-ylsulfanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]ethanimidate	HMDB
2-{4-[2-(1H-1,3-benzodiazol-2-ylsulphanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulphanyl)pyridin-3-yl]ethanimidate	HMDB
2-{4-[2-(1H-1,3-benzodiazol-2-ylsulphanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulphanyl)pyridin-3-yl]ethanimidic acid	HMDB
(2-(4-(2-Benzimidazol-2ylthio)ethyl)piperazin-1yl)-N-(2,4-bis(methylthio)-6-methyl-3-pyridyl)acetamide	HMDB
2-(4-(2-(Benzimidazol-2- ylthio)ethyl)piperazin-1-yl)-N-(2,4- bis(methylthio)-6-methyl-3-pyridyl)acetamide	HMDB
2-(4-(2-(Benzimidazol-2-ylthio)ethyl)piperazin-1-yl)-N-(2,4-bis(methylthio)-6-methyl-3-pyridyl)acetamide	HMDB
K604 Compound	HMDB

Chemical Formula

C₂₃H₃₀N₆OS₃

Average Molecular Weight

502.71

Monoisotopic Molecular Weight

502.164323132

IUPAC Name

2-{4-[2-(1H-1,3-benzodiazol-2-ylsulfanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

Traditional Name

2-{4-[2-(1H-1,3-benzodiazol-2-ylsulfanyl)ethyl]piperazin-1-yl}-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2)CC1

InChI Identifier

InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)

InChI Key

VGGMTOYKEDKFLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
N-piperazineacetamide
Benzimidazole
Aryl thioether
N-arylamide
Methylpyridine
Alkylarylthioether
N-alkylpiperazine
1,4-diazinane
Benzenoid
Piperazine
Pyridine
Azole
Heteroaromatic compound
Imidazole
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Thioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Amine
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	3.71	ALOGPS
logP	3.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.41	ChemAxon
pKa (Strongest Basic)	6.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.15 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.1 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	207.54	30932474
DeepCCS	[M-H]-	205.182	30932474
DeepCCS	[M-2H]-	238.867	30932474
DeepCCS	[M+Na]+	214.095	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2)CC1	5087.7	Standard polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2)CC1	4293.9	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2)CC1	4617.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3[NH]2)CC1)[Si](C)(C)C	4303.2	Semi standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3[NH]2)CC1)[Si](C)(C)C	3825.5	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3[NH]2)CC1)[Si](C)(C)C	6034.0	Standard polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TMS,isomer #2	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C)CC1	4495.0	Semi standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TMS,isomer #2	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C)CC1	3725.2	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TMS,isomer #2	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C)CC1	6470.1	Standard polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,2TMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	4375.3	Semi standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,2TMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	3756.1	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,2TMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	5622.7	Standard polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TBDMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	4502.1	Semi standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TBDMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	3970.4	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TBDMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	6002.0	Standard polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TBDMS,isomer #2	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	4619.1	Semi standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TBDMS,isomer #2	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	3902.3	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,1TBDMS,isomer #2	CSC1=CC(C)=NC(SC)=C1NC(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	6410.4	Standard polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,2TBDMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4645.9	Semi standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,2TBDMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4038.5	Standard non polar	33892256
2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide,2TBDMS,isomer #1	CSC1=CC(C)=NC(SC)=C1N(C(=O)CN1CCN(CCSC2=NC3=CC=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	5559.1	Standard polar	33892256

Spectra

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

8067958

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9892288

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 2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide (HMDB0258155)

MOL for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

3D MOL for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

3D SDF for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

3D-SDF for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

PDB for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

3D PDB for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

SMILES for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

INCHI for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

Structure for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

3D Structure for HMDB0258155 (2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized