N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

C17H17F3N4O2S — CID 146088875

IUPACN-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)c1nccs1
InChIInChI=1S/C17H17F3N4O2S/c1-10(14-21-5-6-27-14)8-23(2)15(25)11-3-4-13-12(7-11)22-16(26)24(13)9-17(18,19)20/h3-7,10H,8-9H2,1-2H3,(H,22,26)
InChIKeyPVDUCYGRZUWPOZ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.22
Rot. Bonds5

About N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 146088875) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
PubChem CID146088875
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESCC(CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)c1nccs1
InChIInChI=1S/C17H17F3N4O2S/c1-10(14-21-5-6-27-14)8-23(2)15(25)11-3-4-13-12(7-11)22-16(26)24(13)9-17(18,19)20/h3-7,10H,8-9H2,1-2H3,(H,22,26)
InChIKeyPVDUCYGRZUWPOZ-UHFFFAOYSA-N
XLogP3.22
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (CID 146088875) is N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is CC(CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F)c1nccs1.
What is the InChIKey of N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is PVDUCYGRZUWPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-10(14-21-5-6-27-14)8-23(2)15(25)11-3-4-13-12(7-11)22-16(26)24(13)9-17(18,19)20/h3-7,10H,8-9H2,1-2H3,(H,22,26).
What are the key properties of N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxo-N-[2-(1,3-thiazol-2-yl)propyl]-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 146088875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).