N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

C20H12F5N3O2S — CID 59004529

About N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide

N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (PubChem CID 59004529) has the molecular formula C20H12F5N3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
• PubChem CID: 59004529
• Molecular Formula: C20H12F5N3O2S
• Molecular Weight: 453.39 g/mol
• Exact Mass: 453.06
• IUPAC Name: N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide
• SMILES: O=C(Nc1nc(C2=NCCO2)c(-c2cccc(C(F)(F)F)c2)s1)c1c(F)cccc1F
• InChI: InChI=1S/C20H12F5N3O2S/c21-12-5-2-6-13(22)14(12)17(29)28-19-27-15(18-26-7-8-30-18)16(31-19)10-3-1-4-11(9-10)20(23,24)25/h1-6,9H,7-8H2,(H,27,28,29)
• InChIKey: PAGANBXATYFCTF-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?

The IUPAC name of N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide (CID 59004529) is N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?

The canonical SMILES for N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is O=C(Nc1nc(C2=NCCO2)c(-c2cccc(C(F)(F)F)c2)s1)c1c(F)cccc1F.

What is the InChIKey of N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?

The InChIKey is PAGANBXATYFCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O2S/c21-12-5-2-6-13(22)14(12)17(29)28-19-27-15(18-26-7-8-30-18)16(31-19)10-3-1-4-11(9-10)20(23,24)25/h1-6,9H,7-8H2,(H,27,28,29).

What are the key properties of N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide?

N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide has a molecular weight of 453.39 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,5-dihydro-1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 59004529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).