1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C32H28ClN5O3S — CID 4699873

About 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 4699873) has the molecular formula C32H28ClN5O3S and a molecular weight of 598.13 g/mol. Its IUPAC name is 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 4699873
• Molecular Formula: C32H28ClN5O3S
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.16
• IUPAC Name: 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(OCc4ccccc4Cl)c3)S2)CC1
• InChI: InChI=1S/C32H28ClN5O3S/c33-27-12-5-4-7-23(27)20-41-26-11-6-8-22(17-26)29-24(19-38(36-29)25-9-2-1-3-10-25)18-28-31(40)35-32(42-28)37-15-13-21(14-16-37)30(34)39/h1-12,17-19,21H,13-16,20H2,(H2,34,39)
• InChIKey: XLJBQLZYTMROLJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 102.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
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 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 4699873) is 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-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-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3cccc(OCc4ccccc4Cl)c3)S2)CC1.

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

The InChIKey is XLJBQLZYTMROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O3S/c33-27-12-5-4-7-23(27)20-41-26-11-6-8-22(17-26)29-24(19-38(36-29)25-9-2-1-3-10-25)18-28-31(40)35-32(42-28)37-15-13-21(14-16-37)30(34)39/h1-12,17-19,21H,13-16,20H2,(H2,34,39).

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

1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 598.13 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4699873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).