1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C31H34N6O4S2 — CID 4700794

About 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 4700794) has the molecular formula C31H34N6O4S2 and a molecular weight of 618.79 g/mol. Its IUPAC name is 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 4700794
• Molecular Formula: C31H34N6O4S2
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.21
• IUPAC Name: 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCC(C(N)=O)CC4)=NC3=O)c2)CC1
• InChI: InChI=1S/C31H34N6O4S2/c1-21-10-16-36(17-11-21)43(40,41)26-9-5-6-23(18-26)28-24(20-37(34-28)25-7-3-2-4-8-25)19-27-30(39)33-31(42-27)35-14-12-22(13-15-35)29(32)38/h2-9,18-22H,10-17H2,1H3,(H2,32,38)
• InChIKey: YXOPWFPKRXWNSF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 4700794) is 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCC(C(N)=O)CC4)=NC3=O)c2)CC1.

What is the InChIKey of 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is YXOPWFPKRXWNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S2/c1-21-10-16-36(17-11-21)43(40,41)26-9-5-6-23(18-26)28-24(20-37(34-28)25-7-3-2-4-8-25)19-27-30(39)33-31(42-27)35-14-12-22(13-15-35)29(32)38/h2-9,18-22H,10-17H2,1H3,(H2,32,38).

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

1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 618.79 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4700794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).