2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide

C24H22ClN3OS — CID 70695921

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C24H22ClN3OS/c1-16-12-13-20(19(25)14-16)26-23(29)17(2)30-24-27-21-10-6-7-11-22(21)28(24)15-18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,26,29)
InChIKeyMORBRACWTDDIKU-UHFFFAOYSA-N
MW435.98 g/mol
LogP6.17
Rot. Bonds6

About 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide

2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide (PubChem CID 70695921) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide
PubChem CID70695921
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C24H22ClN3OS/c1-16-12-13-20(19(25)14-16)26-23(29)17(2)30-24-27-21-10-6-7-11-22(21)28(24)15-18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,26,29)
InChIKeyMORBRACWTDDIKU-UHFFFAOYSA-N
XLogP6.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[1-(piperidin-4-ylmethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 70811209
N-(2-chloro-4-methylphenyl)-2-[1-[2-[pentyl(propyl)amino]ethyl]benzimidazol-2-yl]sulfanylpropanamide
CID 130183548
N-(2-chloro-4-methylphenyl)-2-(3-phenylimidazo[4,5-b]pyridin-2-yl)sulfanylpropanamide
CID 70811207
(2R)-N-(2-chloro-4-methylphenyl)-2-[1-[4-(2-morpholin-4-ylethyl)phenyl]benzimidazol-2-yl]sulfanylpropanamide
CID 90069180
(2R)-N-(2,3-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 7246434
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
N-(5-chloro-2-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46618093
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343
N-(2-chlorophenyl)-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 55752307
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
N-(3,5-dichloro-2-pyridinyl)-2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 24518583
N-(2-chloro-4-methylphenyl)-2-[2-[(1R)-1-phenoxyethyl]benzimidazol-1-yl]acetamide
CID 40704872

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide (CID 70695921) is 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nc3ccccc3n2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide?
The InChIKey is MORBRACWTDDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-16-12-13-20(19(25)14-16)26-23(29)17(2)30-24-27-21-10-6-7-11-22(21)28(24)15-18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,26,29).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide?
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide has a molecular weight of 435.98 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 70695921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).