1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

C25H32N4O4S — CID 163200531

IUPAC1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(N(C)C)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C25H32N4O4S/c1-17(2)28-22-15-18(23(30)26-25(3)11-13-34(32,33)14-12-25)9-10-21(22)29(24(28)31)20-8-6-7-19(16-20)27(4)5/h6-10,15-17H,11-14H2,1-5H3,(H,26,30)
InChIKeyNKEXXVYEVFUMFG-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.14
Rot. Bonds5

About 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide

1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 163200531) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID163200531
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(=O)n(-c2cccc(N(C)C)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C25H32N4O4S/c1-17(2)28-22-15-18(23(30)26-25(3)11-13-34(32,33)14-12-25)9-10-21(22)29(24(28)31)20-8-6-7-19(16-20)27(4)5/h6-10,15-17H,11-14H2,1-5H3,(H,26,30)
InChIKeyNKEXXVYEVFUMFG-UHFFFAOYSA-N
XLogP3.14
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide (CID 163200531) is 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1c(=O)n(-c2cccc(N(C)C)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is NKEXXVYEVFUMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-17(2)28-22-15-18(23(30)26-25(3)11-13-34(32,33)14-12-25)9-10-21(22)29(24(28)31)20-8-6-7-19(16-20)27(4)5/h6-10,15-17H,11-14H2,1-5H3,(H,26,30).
What are the key properties of 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide?
1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 163200531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).