2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide

C27H28FN3O2S — CID 3533638

About 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide

2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide (PubChem CID 3533638) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide
• PubChem CID: 3533638
• Molecular Formula: C27H28FN3O2S
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide
• SMILES: CCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C27H28FN3O2S/c1-2-3-4-5-6-15-33-24-13-9-20(10-14-24)16-22(18-29)26(32)31-27-30-19-25(34-27)17-21-7-11-23(28)12-8-21/h7-14,16,19H,2-6,15,17H2,1H3,(H,30,31,32)
• InChIKey: YZGUNJXSOKVMID-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.77
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide (CID 3533638) is 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide is CCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1.

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

The InChIKey is YZGUNJXSOKVMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-2-3-4-5-6-15-33-24-13-9-20(10-14-24)16-22(18-29)26(32)31-27-30-19-25(34-27)17-21-7-11-23(28)12-8-21/h7-14,16,19H,2-6,15,17H2,1H3,(H,30,31,32).

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

2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide has a molecular weight of 477.61 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3533638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).