2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide

C27H28N4O2S — CID 17031456

IUPAC2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
SMILESCSc1cccc(NC(=O)Cn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C27H28N4O2S/c1-19-9-3-4-12-22(19)27(33)28-16-8-15-25-30-23-13-5-6-14-24(23)31(25)18-26(32)29-20-10-7-11-21(17-20)34-2/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyHWZVRLSNWFLDIS-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.07
Rot. Bonds9

About 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide

2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 17031456) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
PubChem CID17031456
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
SMILESCSc1cccc(NC(=O)Cn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C27H28N4O2S/c1-19-9-3-4-12-22(19)27(33)28-16-8-15-25-30-23-13-5-6-14-24(23)31(25)18-26(32)29-20-10-7-11-21(17-20)34-2/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyHWZVRLSNWFLDIS-UHFFFAOYSA-N
XLogP5.07
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[1-[2-(3-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031451
N-[3-[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 17031470
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17031162
N-[3-[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 17031461
2-methyl-N-[3-[1-[2-(2-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031446
2-chloro-N-[3-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031501
N-[2-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 17030725
2-chloro-N-[3-[1-[2-(3-methoxyanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031504
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylbenzamide
CID 16982340
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17028829
N-[[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17029360
N-[[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17029353

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide?
The IUPAC name of 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide (CID 17031456) is 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide is CSc1cccc(NC(=O)Cn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)c1.
What is the InChIKey of 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide?
The InChIKey is HWZVRLSNWFLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-19-9-3-4-12-22(19)27(33)28-16-8-15-25-30-23-13-5-6-14-24(23)31(25)18-26(32)29-20-10-7-11-21(17-20)34-2/h3-7,9-14,17H,8,15-16,18H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide?
2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 17031456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).