N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide

C22H25N3O3S — CID 8006671

IUPACN-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(C[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1C
InChIInChI=1S/C22H25N3O3S/c1-15-7-8-18(11-16(15)2)23-22(26)13-25-20-6-4-3-5-19(20)24-21(25)12-17-9-10-29(27,28)14-17/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyPFBNKNVWMKYMQF-KRWDZBQOSA-N
MW411.53 g/mol
LogP3.27
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide

N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide (PubChem CID 8006671) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide
PubChem CID8006671
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c(C[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1C
InChIInChI=1S/C22H25N3O3S/c1-15-7-8-18(11-16(15)2)23-22(26)13-25-20-6-4-3-5-19(20)24-21(25)12-17-9-10-29(27,28)14-17/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyPFBNKNVWMKYMQF-KRWDZBQOSA-N
XLogP3.27
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]-N-(3-fluorophenyl)acetamide
CID 25334322
N-[[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17029087
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-chloro-N-[[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029427
N-[3-[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 17031470
N-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]acetamide
CID 17033048
N-(3,4-dimethylphenyl)-2-[2-(2-hydroxypropylamino)benzimidazol-1-yl]acetamide
CID 42971045
2-[3-[acetyl(cyclohexyl)amino]-2-oxoquinoxalin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 53097859
N-[1-[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030150
2-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 46347596
N-[2-[1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 17030481
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 99961864

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide (CID 8006671) is N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide is Cc1ccc(NC(=O)Cn2c(C[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide?
The InChIKey is PFBNKNVWMKYMQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-7-8-18(11-16(15)2)23-22(26)13-25-20-6-4-3-5-19(20)24-21(25)12-17-9-10-29(27,28)14-17/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide?
N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 8006671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).