3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide

C26H24F3N3O3S — CID 3991305

About 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3991305) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3991305
• Molecular Formula: C26H24F3N3O3S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC
• InChI: InChI=1S/C26H24F3N3O3S/c1-3-4-10-35-22-9-8-18(14-23(22)34-2)11-19(15-30)24(33)32-25-31-16-21(36-25)13-17-6-5-7-20(12-17)26(27,28)29/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,31,32,33)
• InChIKey: HHYNEHCLEFYRPD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 3991305) is 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide is CCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OC.

What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is HHYNEHCLEFYRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-3-4-10-35-22-9-8-18(14-23(22)34-2)11-19(15-30)24(33)32-25-31-16-21(36-25)13-17-6-5-7-20(12-17)26(27,28)29/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,31,32,33).

What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 515.56 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3991305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).