2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide

C27H28N4O2S — CID 46347596

IUPAC2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)Nc2c(C)cccc2C)cc1C
InChIInChI=1S/C27H28N4O2S/c1-17-12-13-21(14-20(17)4)28-25(33)16-34-27-29-22-10-5-6-11-23(22)31(27)15-24(32)30-26-18(2)8-7-9-19(26)3/h5-14H,15-16H2,1-4H3,(H,28,33)(H,30,32)
InChIKeyHQMIHTKLDOOLAY-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.64
Rot. Bonds7

About 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 46347596) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID46347596
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)Nc2c(C)cccc2C)cc1C
InChIInChI=1S/C27H28N4O2S/c1-17-12-13-21(14-20(17)4)28-25(33)16-34-27-29-22-10-5-6-11-23(22)31(27)15-24(32)30-26-18(2)8-7-9-19(26)3/h5-14H,15-16H2,1-4H3,(H,28,33)(H,30,32)
InChIKeyHQMIHTKLDOOLAY-UHFFFAOYSA-N
XLogP5.64
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 46347575
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
N-(2-ethyl-6-methylphenyl)-2-(2-ethylsulfanylbenzimidazol-1-yl)acetamide
CID 1327709
N-(3,5-dimethoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347508
N-(4-acetylphenyl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347549
N-(3,4-dichlorophenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171467
N-(3-chloro-4-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926754
N-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033048
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-iodophenyl)acetamide
CID 18279761
N-[[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17029087
N-(3,4-dimethylphenyl)-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]acetamide
CID 42971045

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 46347596) is 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)Nc2c(C)cccc2C)cc1C.
What is the InChIKey of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is HQMIHTKLDOOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17-12-13-21(14-20(17)4)28-25(33)16-34-27-29-22-10-5-6-11-23(22)31(27)15-24(32)30-26-18(2)8-7-9-19(26)3/h5-14H,15-16H2,1-4H3,(H,28,33)(H,30,32).
What are the key properties of 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 472.61 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 46347596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).