N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide

C23H22F3N5OS — CID 70932707

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1=NCCS1)c1cccc2[nH]c(-c3cc(CN4CCCC4)ccc3C(F)(F)F)nc12
InChIInChI=1S/C23H22F3N5OS/c24-23(25,26)17-7-6-14(13-31-9-1-2-10-31)12-16(17)20-28-18-5-3-4-15(19(18)29-20)21(32)30-22-27-8-11-33-22/h3-7,12H,1-2,8-11,13H2,(H,28,29)(H,27,30,32)
InChIKeyUCDUTOONXMZQQA-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.68
Rot. Bonds4

About N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 70932707) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID70932707
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1=NCCS1)c1cccc2[nH]c(-c3cc(CN4CCCC4)ccc3C(F)(F)F)nc12
InChIInChI=1S/C23H22F3N5OS/c24-23(25,26)17-7-6-14(13-31-9-1-2-10-31)12-16(17)20-28-18-5-3-4-15(19(18)29-20)21(32)30-22-27-8-11-33-22/h3-7,12H,1-2,8-11,13H2,(H,28,29)(H,27,30,32)
InChIKeyUCDUTOONXMZQQA-UHFFFAOYSA-N
XLogP4.68
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dimethylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190749
2-(1,2-dimethylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960530
2-[2-methyl-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960533
2-(1-cyclobutyl-2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960630
2-[3-methyl-1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960635
2-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960733
2-{1-[(2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl}-1H-1,3-benzodiazole-4-carboxamide
CID 11961002
2-(2-methylpyrrolidin-2-yl)-6-(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxamide
CID 11961006
2-(1-propylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 18428039
2-[1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 18428130
2-[(2R)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190727
2-[(2S)-1-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190728

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 70932707) is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide is O=C(NC1=NCCS1)c1cccc2[nH]c(-c3cc(CN4CCCC4)ccc3C(F)(F)F)nc12.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is UCDUTOONXMZQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c24-23(25,26)17-7-6-14(13-31-9-1-2-10-31)12-16(17)20-28-18-5-3-4-15(19(18)29-20)21(32)30-22-27-8-11-33-22/h3-7,12H,1-2,8-11,13H2,(H,28,29)(H,27,30,32).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 70932707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).