2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C23H20ClN3O2S — CID 46731944

IUPAC2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-29-19-12-10-18(11-13-19)25-22(28)15-30-23-26-20-4-2-3-5-21(20)27(23)14-16-6-8-17(24)9-7-16/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyWPHUFLHSMWDBDK-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.48
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 46731944) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID46731944
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-29-19-12-10-18(11-13-19)25-22(28)15-30-23-26-20-4-2-3-5-21(20)27(23)14-16-6-8-17(24)9-7-16/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyWPHUFLHSMWDBDK-UHFFFAOYSA-N
XLogP5.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
N-(4-acetylphenyl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347549
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021
2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide
CID 46347555
N-(3,5-dimethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1142140
N-(3,5-dimethoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347508
N-(4-methoxyphenyl)-2-[4-oxo-3-[(4-sulfamoylphenyl)methyl]quinazolin-2-yl]sulfanylacetamide
CID 165416995
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98484425
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 5185681

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 46731944) is 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is WPHUFLHSMWDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-29-19-12-10-18(11-13-19)25-22(28)15-30-23-26-20-4-2-3-5-21(20)27(23)14-16-6-8-17(24)9-7-16/h2-13H,14-15H2,1H3,(H,25,28).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 437.95 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46731944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).