2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide

C27H28N4O3S — CID 46347555

IUPAC2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C27H28N4O3S/c1-34-22-15-13-21(14-16-22)29-26(33)19-35-27-30-23-11-5-6-12-24(23)31(27)18-25(32)28-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-19H2,1H3,(H,28,32)(H,29,33)
InChIKeySZLWYKWGUDIBBH-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.52
Rot. Bonds11

About 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide

2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 46347555) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID46347555
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)NCCCc2ccccc2)cc1
InChIInChI=1S/C27H28N4O3S/c1-34-22-15-13-21(14-16-22)29-26(33)19-35-27-30-23-11-5-6-12-24(23)31(27)18-25(32)28-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-19H2,1H3,(H,28,32)(H,29,33)
InChIKeySZLWYKWGUDIBBH-UHFFFAOYSA-N
XLogP4.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347549
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
N-(3,5-dimethoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347508
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17031168
N-[3-[1-[2-(4-methoxyanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide
CID 17031119
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021
N-(3,5-dimethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1142140
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347507
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide (CID 46347555) is 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)NCCCc2ccccc2)cc1.
What is the InChIKey of 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is SZLWYKWGUDIBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-34-22-15-13-21(14-16-22)29-26(33)19-35-27-30-23-11-5-6-12-24(23)31(27)18-25(32)28-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16H,7,10,17-19H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide?
2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 488.61 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 46347555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).