(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C25H27FN2O3S — CID 19211742

About (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 19211742) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
• PubChem CID: 19211742
• Molecular Formula: C25H27FN2O3S
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.17
• IUPAC Name: (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
• SMILES: CCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1OC
• InChI: InChI=1S/C25H27FN2O3S/c1-4-5-6-15-31-21-13-7-18(16-22(21)30-3)8-14-23(29)27-25-28-24(17(2)32-25)19-9-11-20(26)12-10-19/h7-14,16H,4-6,15H2,1-3H3,(H,27,28,29)/b14-8+
• InChIKey: ZQENRHDVAGKKTB-RIYZIHGNSA-N
• XLogP: 6.49
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	6.49
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 (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 19211742) is (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1OC.

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

The InChIKey is ZQENRHDVAGKKTB-RIYZIHGNSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c1-4-5-6-15-31-21-13-7-18(16-22(21)30-3)8-14-23(29)27-25-28-24(17(2)32-25)19-9-11-20(26)12-10-19/h7-14,16H,4-6,15H2,1-3H3,(H,27,28,29)/b14-8+.

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

(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 454.57 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19211742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).