N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide

C23H21F3N2O3S — CID 76542037

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide (PubChem CID 76542037) has the molecular formula C23H21F3N2O3S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
• PubChem CID: 76542037
• Molecular Formula: C23H21F3N2O3S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCCCC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C23H21F3N2O3S/c1-30-18-10-6-17(7-11-18)20-15-32-22(27-20)28-21(29)12-5-16-3-8-19(9-4-16)31-14-2-13-23(24,25)26/h3-12,15H,2,13-14H2,1H3,(H,27,28,29)
• InChIKey: YEZCMNKGWXLZKR-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide (CID 76542037) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCCCC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide?

The InChIKey is YEZCMNKGWXLZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3S/c1-30-18-10-6-17(7-11-18)20-15-32-22(27-20)28-21(29)12-5-16-3-8-19(9-4-16)31-14-2-13-23(24,25)26/h3-12,15H,2,13-14H2,1H3,(H,27,28,29).

What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide?

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide has a molecular weight of 462.49 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 76542037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).