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

C33H32N4O3S — CID 44615386

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

(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 44615386) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 44615386
• Molecular Formula: C33H32N4O3S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.22
• IUPAC Name: (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)cc1OC
• InChI: InChI=1S/C33H32N4O3S/c1-39-28-14-13-25(20-29(28)40-2)31-26(22-37(35-31)27-11-7-4-8-12-27)21-30-32(38)34-33(41-30)36-17-15-24(16-18-36)19-23-9-5-3-6-10-23/h3-14,20-22,24H,15-19H2,1-2H3/b30-21-
• InChIKey: GIEMFDYSZKGTOZ-OFWBYEQRSA-N
• XLogP: 6.48
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 44615386) is (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)cc1OC.

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

The InChIKey is GIEMFDYSZKGTOZ-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H32N4O3S/c1-39-28-14-13-25(20-29(28)40-2)31-26(22-37(35-31)27-11-7-4-8-12-27)21-30-32(38)34-33(41-30)36-17-15-24(16-18-36)19-23-9-5-3-6-10-23/h3-14,20-22,24H,15-19H2,1-2H3/b30-21-.

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

(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 564.71 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 44615386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).