N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide

C18H10F3N3O3S — CID 67217956

IUPACN-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc2oc(-c3cccc(OC(F)(F)F)c3)nc12)c1cscn1
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)27-11-4-1-3-10(7-11)17-24-15-12(5-2-6-14(15)26-17)23-16(25)13-8-28-9-22-13/h1-9H,(H,23,25)
InChIKeyLRXMLZKRBYZBAC-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.10
Rot. Bonds4

About N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide

N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 67217956) has the molecular formula C18H10F3N3O3S and a molecular weight of 405.36 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID67217956
Molecular FormulaC18H10F3N3O3S
Molecular Weight405.36 g/mol
Exact Mass405.04
IUPAC NameN-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cccc2oc(-c3cccc(OC(F)(F)F)c3)nc12)c1cscn1
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)27-11-4-1-3-10(7-11)17-24-15-12(5-2-6-14(15)26-17)23-16(25)13-8-28-9-22-13/h1-9H,(H,23,25)
InChIKeyLRXMLZKRBYZBAC-UHFFFAOYSA-N
XLogP5.10
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide (CID 67217956) is N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1cccc2oc(-c3cccc(OC(F)(F)F)c3)nc12)c1cscn1.
What is the InChIKey of N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LRXMLZKRBYZBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O3S/c19-18(20,21)27-11-4-1-3-10(7-11)17-24-15-12(5-2-6-14(15)26-17)23-16(25)13-8-28-9-22-13/h1-9H,(H,23,25).
What are the key properties of N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 405.36 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67217956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).