1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide

C29H30N6O4S2 — CID 6193148

About 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 6193148) has the molecular formula C29H30N6O4S2 and a molecular weight of 590.73 g/mol. Its IUPAC name is 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 6193148
• Molecular Formula: C29H30N6O4S2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.18
• IUPAC Name: 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCCC4)c3)S2)CC1
• InChI: InChI=1S/C29H30N6O4S2/c30-27(36)20-11-15-33(16-12-20)29-31-28(37)25(40-29)18-22-19-35(23-8-2-1-3-9-23)32-26(22)21-7-6-10-24(17-21)41(38,39)34-13-4-5-14-34/h1-3,6-10,17-20H,4-5,11-16H2,(H2,30,36)/b25-18-
• InChIKey: FJEGZBLQWMRPHE-BWAHOGKJSA-N
• XLogP: 3.49
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	3.49
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-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 6193148) is 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCCC4)c3)S2)CC1.

What is the InChIKey of 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is FJEGZBLQWMRPHE-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H30N6O4S2/c30-27(36)20-11-15-33(16-12-20)29-31-28(37)25(40-29)18-22-19-35(23-8-2-1-3-9-23)32-26(22)21-7-6-10-24(17-21)41(38,39)34-13-4-5-14-34/h1-3,6-10,17-20H,4-5,11-16H2,(H2,30,36)/b25-18-.

What are the key properties of 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide?

1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 6193148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).