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

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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).