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

C32H30N4O2S — CID 3806285

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

2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3806285) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3806285
• Molecular Formula: C32H30N4O2S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1
• InChI: InChI=1S/C32H30N4O2S/c1-38-28-14-8-11-25(20-28)30-26(22-36(34-30)27-12-6-3-7-13-27)21-29-31(37)33-32(39-29)35-17-15-24(16-18-35)19-23-9-4-2-5-10-23/h2-14,20-22,24H,15-19H2,1H3
• InChIKey: GDWDVQXTYYJBAR-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	6.47
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-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 3806285) is 2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is COc1cccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1.

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

The InChIKey is GDWDVQXTYYJBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c1-38-28-14-8-11-25(20-28)30-26(22-36(34-30)27-12-6-3-7-13-27)21-29-31(37)33-32(39-29)35-17-15-24(16-18-35)19-23-9-4-2-5-10-23/h2-14,20-22,24H,15-19H2,1H3.

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

2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 534.69 g/mol, XLogP of 6.47, 6 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-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3806285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).