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

C23H18F4N4O3S — CID 87688372

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1cccc2oc(-c3ccc(F)cc3C(F)(F)F)nc12
InChIInChI=1S/C23H18F4N4O3S/c24-13-4-5-15(17(10-13)23(25,26)27)21-29-19-16(2-1-3-18(19)34-21)20(32)30-22-28-14(12-35-22)11-31-6-8-33-9-7-31/h1-5,10,12H,6-9,11H2,(H,28,30,32)
InChIKeyWKKBIFVXAFURDB-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.19
Rot. Bonds5

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

2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 87688372) has the molecular formula C23H18F4N4O3S and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
PubChem CID87688372
Molecular FormulaC23H18F4N4O3S
Molecular Weight506.48 g/mol
Exact Mass506.10
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide
SMILESO=C(Nc1nc(CN2CCOCC2)cs1)c1cccc2oc(-c3ccc(F)cc3C(F)(F)F)nc12
InChIInChI=1S/C23H18F4N4O3S/c24-13-4-5-15(17(10-13)23(25,26)27)21-29-19-16(2-1-3-18(19)34-21)20(32)30-22-28-14(12-35-22)11-31-6-8-33-9-7-31/h1-5,10,12H,6-9,11H2,(H,28,30,32)
InChIKeyWKKBIFVXAFURDB-UHFFFAOYSA-N
XLogP5.19
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide (CID 87688372) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide is O=C(Nc1nc(CN2CCOCC2)cs1)c1cccc2oc(-c3ccc(F)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is WKKBIFVXAFURDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3S/c24-13-4-5-15(17(10-13)23(25,26)27)21-29-19-16(2-1-3-18(19)34-21)20(32)30-22-28-14(12-35-22)11-31-6-8-33-9-7-31/h1-5,10,12H,6-9,11H2,(H,28,30,32).
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 87688372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).