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

C38H41N5O3S2 — CID 4701103

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

2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4701103) has the molecular formula C38H41N5O3S2 and a molecular weight of 679.91 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 4701103
• Molecular Formula: C38H41N5O3S2
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.27
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CC1CC(C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCC(Cc5ccccc5)CC4)=NC3=O)c2)C1
• InChI: InChI=1S/C38H41N5O3S2/c1-27-20-28(2)25-42(24-27)48(45,46)34-15-9-12-31(22-34)36-32(26-43(40-36)33-13-7-4-8-14-33)23-35-37(44)39-38(47-35)41-18-16-30(17-19-41)21-29-10-5-3-6-11-29/h3-15,22-23,26-28,30H,16-21,24-25H2,1-2H3
• InChIKey: MNTPMSZLSLROHC-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 87.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	7.13
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 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 4701103) is 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CC1CC(C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCC(Cc5ccccc5)CC4)=NC3=O)c2)C1.

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

The InChIKey is MNTPMSZLSLROHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O3S2/c1-27-20-28(2)25-42(24-27)48(45,46)34-15-9-12-31(22-34)36-32(26-43(40-36)33-13-7-4-8-14-33)23-35-37(44)39-38(47-35)41-18-16-30(17-19-41)21-29-10-5-3-6-11-29/h3-15,22-23,26-28,30H,16-21,24-25H2,1-2H3.

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

2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 679.91 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4701103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).