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

C27H26ClN5O3S — CID 3532487

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

1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 3532487) has the molecular formula C27H26ClN5O3S and a molecular weight of 536.06 g/mol. Its IUPAC name is 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 3532487
• Molecular Formula: C27H26ClN5O3S
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1Cl
• InChI: InChI=1S/C27H26ClN5O3S/c1-2-36-22-9-8-18(14-21(22)28)24-19(16-33(31-24)20-6-4-3-5-7-20)15-23-26(35)30-27(37-23)32-12-10-17(11-13-32)25(29)34/h3-9,14-17H,2,10-13H2,1H3,(H2,29,34)
• InChIKey: RJEUUTDLOHTQCJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 102.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	4.76
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-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 3532487) is 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-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-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1Cl.

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

The InChIKey is RJEUUTDLOHTQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O3S/c1-2-36-22-9-8-18(14-21(22)28)24-19(16-33(31-24)20-6-4-3-5-7-20)15-23-26(35)30-27(37-23)32-12-10-17(11-13-32)25(29)34/h3-9,14-17H,2,10-13H2,1H3,(H2,29,34).

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

1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 536.06 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3532487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).