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

C29H32N4O2S — CID 4700267

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

5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 4700267) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 4700267
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: CCCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(C)CC3)=NC2=O)c1
• InChI: InChI=1S/C29H32N4O2S/c1-3-4-17-35-25-12-8-9-22(18-25)27-23(20-33(31-27)24-10-6-5-7-11-24)19-26-28(34)30-29(36-26)32-15-13-21(2)14-16-32/h5-12,18-21H,3-4,13-17H2,1-2H3
• InChIKey: ATFVMHXVXKLOET-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	6.42
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 4700267) is 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is CCCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(C)CC3)=NC2=O)c1.

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

The InChIKey is ATFVMHXVXKLOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-3-4-17-35-25-12-8-9-22(18-25)27-23(20-33(31-27)24-10-6-5-7-11-24)19-26-28(34)30-29(36-26)32-15-13-21(2)14-16-32/h5-12,18-21H,3-4,13-17H2,1-2H3.

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

5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 500.67 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 4700267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).