N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide

C18H10F3N3O2S — CID 86664556

IUPACN-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)11-4-1-3-10(9-11)16-23-13-6-2-5-12(14(13)26-16)15(25)24-17-22-7-8-27-17/h1-9H,(H,22,24,25)
InChIKeyFLAQBTCZXVPFCO-UHFFFAOYSA-N
MW389.36 g/mol
LogP5.22
Rot. Bonds3

About N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide

N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide (PubChem CID 86664556) has the molecular formula C18H10F3N3O2S and a molecular weight of 389.36 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide
PubChem CID86664556
Molecular FormulaC18H10F3N3O2S
Molecular Weight389.36 g/mol
Exact Mass389.04
IUPAC NameN-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12
InChIInChI=1S/C18H10F3N3O2S/c19-18(20,21)11-4-1-3-10(9-11)16-23-13-6-2-5-12(14(13)26-16)15(25)24-17-22-7-8-27-17/h1-9H,(H,22,24,25)
InChIKeyFLAQBTCZXVPFCO-UHFFFAOYSA-N
XLogP5.22
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide (CID 86664556) is N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide is O=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12.
What is the InChIKey of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
The InChIKey is FLAQBTCZXVPFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2S/c19-18(20,21)11-4-1-3-10(9-11)16-23-13-6-2-5-12(14(13)26-16)15(25)24-17-22-7-8-27-17/h1-9H,(H,22,24,25).
What are the key properties of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide?
N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide has a molecular weight of 389.36 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 86664556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).