(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide

C19H17ClN4OS — CID 7225808

IUPAC(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C19H17ClN4OS/c1-13(26-19-22-16-9-8-14(20)12-17(16)23-19)18(25)24(11-5-10-21)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyBKTJVCMNDBQZNP-ZDUSSCGKSA-N
MW384.89 g/mol
LogP4.64
Rot. Bonds6

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

(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 7225808) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID7225808
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C19H17ClN4OS/c1-13(26-19-22-16-9-8-14(20)12-17(16)23-19)18(25)24(11-5-10-21)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyBKTJVCMNDBQZNP-ZDUSSCGKSA-N
XLogP4.64
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4817806
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 4817796
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55523486
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597007
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 25363838
N-(2-cyanoethyl)-2-(2,5-dichlorophenoxy)-N-phenylpropanamide
CID 4817772
(2R)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 9267560
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2161102
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 50878281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (CID 7225808) is (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is C[C@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is BKTJVCMNDBQZNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-13(26-19-22-16-9-8-14(20)12-17(16)23-19)18(25)24(11-5-10-21)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 384.89 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 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-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 7225808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).