2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide

C26H18F3N5O2S — CID 44530712

IUPAC2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1ncc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)s1
InChIInChI=1S/C26H18F3N5O2S/c1-14(35)31-25-30-13-22(37-25)24(36)32-19-4-2-3-17(11-19)15-5-7-16(8-6-15)23-33-20-10-9-18(26(27,28)29)12-21(20)34-23/h2-13H,1H3,(H,32,36)(H,33,34)(H,30,31,35)
InChIKeyHBFKYELJFLIJAY-UHFFFAOYSA-N
MW521.52 g/mol
LogP6.58
Rot. Bonds5

About 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide

2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 44530712) has the molecular formula C26H18F3N5O2S and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID44530712
Molecular FormulaC26H18F3N5O2S
Molecular Weight521.52 g/mol
Exact Mass521.11
IUPAC Name2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1ncc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)s1
InChIInChI=1S/C26H18F3N5O2S/c1-14(35)31-25-30-13-22(37-25)24(36)32-19-4-2-3-17(11-19)15-5-7-16(8-6-15)23-33-20-10-9-18(26(27,28)29)12-21(20)34-23/h2-13H,1H3,(H,32,36)(H,33,34)(H,30,31,35)
InChIKeyHBFKYELJFLIJAY-UHFFFAOYSA-N
XLogP6.58
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide (CID 44530712) is 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1ncc(C(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)s1.
What is the InChIKey of 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is HBFKYELJFLIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2S/c1-14(35)31-25-30-13-22(37-25)24(36)32-19-4-2-3-17(11-19)15-5-7-16(8-6-15)23-33-20-10-9-18(26(27,28)29)12-21(20)34-23/h2-13H,1H3,(H,32,36)(H,33,34)(H,30,31,35).
What are the key properties of 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide?
2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).