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

C26H17F3N4O2S — CID 25192358

IUPACN-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nccs1)c1ccc2nc(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H17F3N4O2S/c27-26(28,29)19-4-2-1-3-18(19)23(34)15-5-7-16(8-6-15)24-32-20-10-9-17(13-21(20)33-24)25(35)31-14-22-30-11-12-36-22/h1-13H,14H2,(H,31,35)(H,32,33)
InChIKeyKGOWKWHCNZUWNN-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.87
Rot. Bonds6

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

N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 25192358) has the molecular formula C26H17F3N4O2S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID25192358
Molecular FormulaC26H17F3N4O2S
Molecular Weight506.51 g/mol
Exact Mass506.10
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nccs1)c1ccc2nc(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H17F3N4O2S/c27-26(28,29)19-4-2-1-3-18(19)23(34)15-5-7-16(8-6-15)24-32-20-10-9-17(13-21(20)33-24)25(35)31-14-22-30-11-12-36-22/h1-13H,14H2,(H,31,35)(H,32,33)
InChIKeyKGOWKWHCNZUWNN-UHFFFAOYSA-N
XLogP5.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide (CID 25192358) is N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1nccs1)c1ccc2nc(-c3ccc(C(=O)c4ccccc4C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is KGOWKWHCNZUWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O2S/c27-26(28,29)19-4-2-1-3-18(19)23(34)15-5-7-16(8-6-15)24-32-20-10-9-17(13-21(20)33-24)25(35)31-14-22-30-11-12-36-22/h1-13H,14H2,(H,31,35)(H,32,33).
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide?
N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25192358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).