4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide

C22H17F3N4O3S — CID 71557798

About 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide

4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide (PubChem CID 71557798) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 71557798
• Molecular Formula: C22H17F3N4O3S
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.10
• IUPAC Name: 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide
• SMILES: O=C(NCCCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C22H17F3N4O3S/c23-22(24,25)21-28-18(29-32-21)15-7-9-16(10-8-15)31-12-4-11-26-19(30)20-27-17(13-33-20)14-5-2-1-3-6-14/h1-3,5-10,13H,4,11-12H2,(H,26,30)
• InChIKey: ZCWONJYUQOZUPF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide (CID 71557798) is 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide is O=C(NCCCOc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1nc(-c2ccccc2)cs1.

What is the InChIKey of 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide?

The InChIKey is ZCWONJYUQOZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c23-22(24,25)21-28-18(29-32-21)15-7-9-16(10-8-15)31-12-4-11-26-19(30)20-27-17(13-33-20)14-5-2-1-3-6-14/h1-3,5-10,13H,4,11-12H2,(H,26,30).

What are the key properties of 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide?

4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 71557798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).