(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide

C17H15ClN4O2S — CID 7246804

IUPAC(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1
InChIInChI=1S/C17H15ClN4O2S/c1-19-16(24)22-15(23)14(10-5-3-2-4-6-10)25-17-20-12-8-7-11(18)9-13(12)21-17/h2-9,14H,1H3,(H,20,21)(H2,19,22,23,24)/t14-/m0/s1
InChIKeyWWHPKUAPHWEOCY-AWEZNQCLSA-N
MW374.85 g/mol
LogP3.51
Rot. Bonds4

About (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 7246804) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID7246804
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1
InChIInChI=1S/C17H15ClN4O2S/c1-19-16(24)22-15(23)14(10-5-3-2-4-6-10)25-17-20-12-8-7-11(18)9-13(12)21-17/h2-9,14H,1H3,(H,20,21)(H2,19,22,23,24)/t14-/m0/s1
InChIKeyWWHPKUAPHWEOCY-AWEZNQCLSA-N
XLogP3.51
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 27353118
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7372993
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 9267560
N-cyclohexyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 25239359
2-(1H-benzimidazol-2-ylsulfanyl)-2-phenylacetohydrazide
CID 63581501
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 41037870
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 7225718
N,N-dimethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 18198813
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide (CID 7246804) is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is WWHPKUAPHWEOCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-19-16(24)22-15(23)14(10-5-3-2-4-6-10)25-17-20-12-8-7-11(18)9-13(12)21-17/h2-9,14H,1H3,(H,20,21)(H2,19,22,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide?
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 374.85 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 7246804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).