N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C25H23FN4O2S — CID 69206895

About N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69206895) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 69206895
• Molecular Formula: C25H23FN4O2S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: CCc1nc(COc2ccc(NC(=O)C=Cc3cnn(C)c3-c3ccc(F)cc3)cc2)cs1
• InChI: InChI=1S/C25H23FN4O2S/c1-3-24-29-21(16-33-24)15-32-22-11-9-20(10-12-22)28-23(31)13-6-18-14-27-30(2)25(18)17-4-7-19(26)8-5-17/h4-14,16H,3,15H2,1-2H3,(H,28,31)
• InChIKey: COSRLGCFJQDDGE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69206895) is N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is CCc1nc(COc2ccc(NC(=O)C=Cc3cnn(C)c3-c3ccc(F)cc3)cc2)cs1.

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

The InChIKey is COSRLGCFJQDDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-3-24-29-21(16-33-24)15-32-22-11-9-20(10-12-22)28-23(31)13-6-18-14-27-30(2)25(18)17-4-7-19(26)8-5-17/h4-14,16H,3,15H2,1-2H3,(H,28,31).

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

N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69206895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).