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

C32H29FN4O2S — CID 18806254

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

(5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 18806254) has the molecular formula C32H29FN4O2S and a molecular weight of 552.68 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 18806254
• Molecular Formula: C32H29FN4O2S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.20
• IUPAC Name: (5Z)-5-[[3-[3-[(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(=C/c3cn(-c4ccccc4)nc3-c3cccc(OCc4ccccc4F)c3)S2)CC1
• InChI: InChI=1S/C32H29FN4O2S/c1-22-14-16-36(17-15-22)32-34-31(38)29(40-32)19-25-20-37(26-10-3-2-4-11-26)35-30(25)23-9-7-12-27(18-23)39-21-24-8-5-6-13-28(24)33/h2-13,18-20,22H,14-17,21H2,1H3/b29-19-
• InChIKey: QTJQTPNQAIKKKQ-CEUNXORHSA-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 (5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 18806254) is (5Z)-5-[[3-[3-[(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 (5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[3-[3-[(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(=C/c3cn(-c4ccccc4)nc3-c3cccc(OCc4ccccc4F)c3)S2)CC1.

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

The InChIKey is QTJQTPNQAIKKKQ-CEUNXORHSA-N. The full InChI is InChI=1S/C32H29FN4O2S/c1-22-14-16-36(17-15-22)32-34-31(38)29(40-32)19-25-20-37(26-10-3-2-4-11-26)35-30(25)23-9-7-12-27(18-23)39-21-24-8-5-6-13-28(24)33/h2-13,18-20,22H,14-17,21H2,1H3/b29-19-.

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

(5Z)-5-[[3-[3-[(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 (5Z)-5-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 18806254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).