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

C25H17F3N4O2S — CID 25175138

IUPACN-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nccs1)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)18-3-1-2-4-21(18)34-17-8-5-15(6-9-17)23-31-19-10-7-16(13-20(19)32-23)24(33)30-14-22-29-11-12-35-22/h1-13H,14H2,(H,30,33)(H,31,32)
InChIKeyJGJAWQWWGRTAPM-UHFFFAOYSA-N
MW494.50 g/mol
LogP6.43
Rot. Bonds6

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

N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 25175138) has the molecular formula C25H17F3N4O2S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID25175138
Molecular FormulaC25H17F3N4O2S
Molecular Weight494.50 g/mol
Exact Mass494.10
IUPAC NameN-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCc1nccs1)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H17F3N4O2S/c26-25(27,28)18-3-1-2-4-21(18)34-17-8-5-15(6-9-17)23-31-19-10-7-16(13-20(19)32-23)24(33)30-14-22-29-11-12-35-22/h1-13H,14H2,(H,30,33)(H,31,32)
InChIKeyJGJAWQWWGRTAPM-UHFFFAOYSA-N
XLogP6.43
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 56.43
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)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 25175138) is N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide is O=C(NCc1nccs1)c1ccc2nc(-c3ccc(Oc4ccccc4C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is JGJAWQWWGRTAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2S/c26-25(27,28)18-3-1-2-4-21(18)34-17-8-5-15(6-9-17)23-31-19-10-7-16(13-20(19)32-23)24(33)30-14-22-29-11-12-35-22/h1-13H,14H2,(H,30,33)(H,31,32).
What are the key properties of N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide?
N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 6.43, 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)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25175138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).