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

C31H35N5O3S2 — CID 4701102

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

5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 4701102) has the molecular formula C31H35N5O3S2 and a molecular weight of 589.79 g/mol. Its IUPAC name is 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 4701102
• Molecular Formula: C31H35N5O3S2
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.22
• IUPAC Name: 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• SMILES: CC1CC(C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCCCC4)=NC3=O)c2)C1
• InChI: InChI=1S/C31H35N5O3S2/c1-22-16-23(2)20-35(19-22)41(38,39)27-13-9-10-24(17-27)29-25(21-36(33-29)26-11-5-3-6-12-26)18-28-30(37)32-31(40-28)34-14-7-4-8-15-34/h3,5-6,9-13,17-18,21-23H,4,7-8,14-16,19-20H2,1-2H3
• InChIKey: KKQRMLOONFSHGG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 87.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	5.66
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 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 4701102) is 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CC1CC(C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCCCC4)=NC3=O)c2)C1.

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

The InChIKey is KKQRMLOONFSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S2/c1-22-16-23(2)20-35(19-22)41(38,39)27-13-9-10-24(17-27)29-25(21-36(33-29)26-11-5-3-6-12-26)18-28-30(37)32-31(40-28)34-14-7-4-8-15-34/h3,5-6,9-13,17-18,21-23H,4,7-8,14-16,19-20H2,1-2H3.

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

5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 589.79 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 4701102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).