2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide

C18H9F4N3O2S — CID 87688373

IUPAC2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2oc(-c3cc(F)ccc3C(F)(F)F)nc12
InChIInChI=1S/C18H9F4N3O2S/c19-9-4-5-12(18(20,21)22)11(8-9)16-24-14-10(2-1-3-13(14)27-16)15(26)25-17-23-6-7-28-17/h1-8H,(H,23,25,26)
InChIKeyXIXVANATUZGNFX-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.36
Rot. Bonds3

About 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide

2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 87688373) has the molecular formula C18H9F4N3O2S and a molecular weight of 407.35 g/mol. Its IUPAC name is 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide
PubChem CID87688373
Molecular FormulaC18H9F4N3O2S
Molecular Weight407.35 g/mol
Exact Mass407.04
IUPAC Name2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2oc(-c3cc(F)ccc3C(F)(F)F)nc12
InChIInChI=1S/C18H9F4N3O2S/c19-9-4-5-12(18(20,21)22)11(8-9)16-24-14-10(2-1-3-13(14)27-16)15(26)25-17-23-6-7-28-17/h1-8H,(H,23,25,26)
InChIKeyXIXVANATUZGNFX-UHFFFAOYSA-N
XLogP5.36
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-ethyl-2-pyridinyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide
CID 143942300
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide
CID 87688369
2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58279339
2-chloro-N-(1,3-thiazol-2-yl)-3-(trifluoromethyl)quinoline-8-carboxamide
CID 87189840
N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 51367685
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
CID 91105910
N-[3-[5-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 138583581
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide
CID 46175716
2,3-difluoro-N-(1,3-thiazol-2-yl)benzamide
CID 62650804
2-[5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58278970
N-(1,3-thiazol-2-yl)phenazine-1-carboxamide
CID 3713587
4-oxo-N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-1H-quinoline-8-carboxamide
CID 45254742

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide (CID 87688373) is 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2oc(-c3cc(F)ccc3C(F)(F)F)nc12.
What is the InChIKey of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is XIXVANATUZGNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F4N3O2S/c19-9-4-5-12(18(20,21)22)11(8-9)16-24-14-10(2-1-3-13(14)27-16)15(26)25-17-23-6-7-28-17/h1-8H,(H,23,25,26).
What are the key properties of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide?
2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 87688373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).