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

C25H27FN2O3S — CID 4074907

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 4074907) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 4074907
• Molecular Formula: C25H27FN2O3S
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.17
• IUPAC Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OC
• InChI: InChI=1S/C25H27FN2O3S/c1-3-4-5-6-15-31-22-13-7-18(16-23(22)30-2)8-14-24(29)28-25-27-21(17-32-25)19-9-11-20(26)12-10-19/h7-14,16-17H,3-6,15H2,1-2H3,(H,27,28,29)
• InChIKey: QGNLLWJTGLJPJC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.57
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-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 4074907) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1OC.

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

The InChIKey is QGNLLWJTGLJPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-3-4-5-6-15-31-22-13-7-18(16-23(22)30-2)8-14-24(29)28-25-27-21(17-32-25)19-9-11-20(26)12-10-19/h7-14,16-17H,3-6,15H2,1-2H3,(H,27,28,29).

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 454.57 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4074907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).