5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one

C32H29FN4O2S — CID 4165565

About 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one

5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 4165565) has the molecular formula C32H29FN4O2S and a molecular weight of 552.68 g/mol. Its IUPAC name is 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 4165565
• Molecular Formula: C32H29FN4O2S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.20
• IUPAC Name: 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: CC1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)CC1
• InChI: InChI=1S/C32H29FN4O2S/c1-22-15-17-36(18-16-22)32-34-31(38)29(40-32)19-25-20-37(26-8-3-2-4-9-26)35-30(25)23-11-13-27(14-12-23)39-21-24-7-5-6-10-28(24)33/h2-14,19-20,22H,15-18,21H2,1H3
• InChIKey: NUVNPFNKJRAYNO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 4165565) is 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is CC1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)CC1.

What is the InChIKey of 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is NUVNPFNKJRAYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O2S/c1-22-15-17-36(18-16-22)32-34-31(38)29(40-32)19-25-20-37(26-8-3-2-4-9-26)35-30(25)23-11-13-27(14-12-23)39-21-24-7-5-6-10-28(24)33/h2-14,19-20,22H,15-18,21H2,1H3.

What are the key properties of 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 552.68 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 4165565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).