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

C32H37N5O3S2 — CID 18806705

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

(5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 18806705) has the molecular formula C32H37N5O3S2 and a molecular weight of 603.81 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 18806705
• Molecular Formula: C32H37N5O3S2
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.23
• IUPAC Name: (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)S2)CC1
• InChI: InChI=1S/C32H37N5O3S2/c1-22-12-14-35(15-13-22)32-33-31(38)29(41-32)18-26-21-37(27-9-5-4-6-10-27)34-30(26)25-8-7-11-28(17-25)42(39,40)36-19-23(2)16-24(3)20-36/h4-11,17-18,21-24H,12-16,19-20H2,1-3H3/b29-18-
• InChIKey: OXJRVIWVSMNHLV-MIXAMLLLSA-N
• XLogP: 5.91
• TPSA: 87.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	5.91
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)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 18806705) is (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)S2)CC1.

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

The InChIKey is OXJRVIWVSMNHLV-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H37N5O3S2/c1-22-12-14-35(15-13-22)32-33-31(38)29(41-32)18-26-21-37(27-9-5-4-6-10-27)34-30(26)25-8-7-11-28(17-25)42(39,40)36-19-23(2)16-24(3)20-36/h4-11,17-18,21-24H,12-16,19-20H2,1-3H3/b29-18-.

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

(5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 603.81 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 18806705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).