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

C27H25F4N3O3S — CID 91105910

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
SMILESCC(Cc1csc(NC(=O)c2cccc3oc(-c4ccc(F)cc4C(F)(F)F)nc23)n1)C1CCCOCC1
InChIInChI=1S/C27H25F4N3O3S/c1-15(16-4-3-10-36-11-9-16)12-18-14-38-26(32-18)34-24(35)20-5-2-6-22-23(20)33-25(37-22)19-8-7-17(28)13-21(19)27(29,30)31/h2,5-8,13-16H,3-4,9-12H2,1H3,(H,32,34,35)
InChIKeyTWQLDLBPVGNLCO-UHFFFAOYSA-N
MW547.57 g/mol
LogP7.36
Rot. Bonds6

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

2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 91105910) has the molecular formula C27H25F4N3O3S and a molecular weight of 547.57 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
PubChem CID91105910
Molecular FormulaC27H25F4N3O3S
Molecular Weight547.57 g/mol
Exact Mass547.16
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
SMILESCC(Cc1csc(NC(=O)c2cccc3oc(-c4ccc(F)cc4C(F)(F)F)nc23)n1)C1CCCOCC1
InChIInChI=1S/C27H25F4N3O3S/c1-15(16-4-3-10-36-11-9-16)12-18-14-38-26(32-18)34-24(35)20-5-2-6-22-23(20)33-25(37-22)19-8-7-17(28)13-21(19)27(29,30)31/h2,5-8,13-16H,3-4,9-12H2,1H3,(H,32,34,35)
InChIKeyTWQLDLBPVGNLCO-UHFFFAOYSA-N
XLogP7.36
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole-4-carboxamide
CID 46175716
2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-4-carboxamide
CID 87688373
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-7-carboxamide
CID 87688369
methyl 2-[2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86978228
N-cyclohexyl-2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 46114168
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039
2-(2-methyl-3-pyridinyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1H-benzimidazole-4-carboxamide
CID 58279154
2-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-[3-(trifluoromethoxy)phenyl]furan-3-carboxamide
CID 172559973
N-[2-(2,3-dihydroxypropoxy)phenyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279141
2-methyl-N-[4-[2-oxo-2-[1-(oxolan-3-yl)ethylamino]ethyl]-1,3-thiazol-2-yl]furan-3-carboxamide
CID 119042005
N-[4-[(4,4-difluoropiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 172559940
N-[4-[(4-methoxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 172559960

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 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) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide is CC(Cc1csc(NC(=O)c2cccc3oc(-c4ccc(F)cc4C(F)(F)F)nc23)n1)C1CCCOCC1.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is TWQLDLBPVGNLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3S/c1-15(16-4-3-10-36-11-9-16)12-18-14-38-26(32-18)34-24(35)20-5-2-6-22-23(20)33-25(37-22)19-8-7-17(28)13-21(19)27(29,30)31/h2,5-8,13-16H,3-4,9-12H2,1H3,(H,32,34,35).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-[2-(oxepan-4-yl)propyl]-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 91105910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).