2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C34H34N4O2S — CID 4700227

About 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4700227) has the molecular formula C34H34N4O2S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 4700227
• Molecular Formula: C34H34N4O2S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1
• InChI: InChI=1S/C34H34N4O2S/c1-2-20-40-30-15-9-12-27(22-30)32-28(24-38(36-32)29-13-7-4-8-14-29)23-31-33(39)35-34(41-31)37-18-16-26(17-19-37)21-25-10-5-3-6-11-25/h3-15,22-24,26H,2,16-21H2,1H3
• InChIKey: VUUWGBBILYBLKU-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	7.25
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 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4700227) is 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CCCOc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is VUUWGBBILYBLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2S/c1-2-20-40-30-15-9-12-27(22-30)32-28(24-38(36-32)29-13-7-4-8-14-29)23-31-33(39)35-34(41-31)37-18-16-26(17-19-37)21-25-10-5-3-6-11-25/h3-15,22-24,26H,2,16-21H2,1H3.

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 562.74 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4700227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).