1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide

C21H31N3O4S — CID 95781479

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide
SMILESCCC(CC)N(CCOC)C(=O)c1ccc2c(c1)nc(C)n2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H31N3O4S/c1-5-17(6-2)23(10-11-28-4)21(25)16-7-8-20-19(13-16)22-15(3)24(20)18-9-12-29(26,27)14-18/h7-8,13,17-18H,5-6,9-12,14H2,1-4H3/t18-/m1/s1
InChIKeyLGAPBGORWKADBD-GOSISDBHSA-N
MW421.56 g/mol
LogP2.98
Rot. Bonds8

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide (PubChem CID 95781479) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide
PubChem CID95781479
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide
SMILESCCC(CC)N(CCOC)C(=O)c1ccc2c(c1)nc(C)n2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H31N3O4S/c1-5-17(6-2)23(10-11-28-4)21(25)16-7-8-20-19(13-16)22-15(3)24(20)18-9-12-29(26,27)14-18/h7-8,13,17-18H,5-6,9-12,14H2,1-4H3/t18-/m1/s1
InChIKeyLGAPBGORWKADBD-GOSISDBHSA-N
XLogP2.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzimidazol-5-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 125147314
1-[(3S)-1,1-dioxothiolan-3-yl]-2-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]benzimidazole-5-carboxamide
CID 95781399
4-fluoro-N-(2-methoxyethyl)-3-methyl-N-pentan-3-ylbenzamide
CID 63213062
1-cyclopropyl-2-methylbenzimidazole-5-carboxamide
CID 82492875
2-methyl-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 43322927
3-bromo-N-(2-methoxyethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 104852335
1-(1,1-dioxothiolan-3-yl)-N-(1-methoxypropan-2-yl)-2-methyl-6-thiophen-2-ylimidazo[4,5-c]pyridine-4-carboxamide
CID 56725618
N-heptan-4-yl-1,2-dimethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzimidazole-5-carboxamide
CID 97027310
1-(1-cyclopropyl-2-methylbenzimidazol-5-yl)-3-(methylamino)propan-1-one
CID 96677057
1-(1-ethylpiperidin-3-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 61478085
2-methyl-1-(3-methylcyclopentyl)benzimidazole-5-carboxylic acid
CID 114549180
6-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]-1-ethyl-3-methylquinoxalin-2-one
CID 26009570

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide (CID 95781479) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide is CCC(CC)N(CCOC)C(=O)c1ccc2c(c1)nc(C)n2[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide?
The InChIKey is LGAPBGORWKADBD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-5-17(6-2)23(10-11-28-4)21(25)16-7-8-20-19(13-16)22-15(3)24(20)18-9-12-29(26,27)14-18/h7-8,13,17-18H,5-6,9-12,14H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-methyl-N-pentan-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 95781479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).