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

C28H29N5O3S — CID 3331981

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

1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 3331981) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 3331981
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: 1-[5-[[3-(4-ethoxy-2-methylphenyl)-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)c(C)c1
• InChI: InChI=1S/C28H29N5O3S/c1-3-36-22-9-10-23(18(2)15-22)25-20(17-33(31-25)21-7-5-4-6-8-21)16-24-27(35)30-28(37-24)32-13-11-19(12-14-32)26(29)34/h4-10,15-17,19H,3,11-14H2,1-2H3,(H2,29,34)
• InChIKey: BRXGOSBDYIVNLX-UHFFFAOYSA-N
• XLogP: 4.41
• 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	515.64
LogP ≤ 5	4.41
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-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 3331981) is 1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[5-[[3-(4-ethoxy-2-methylphenyl)-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)c(C)c1.

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

The InChIKey is BRXGOSBDYIVNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-3-36-22-9-10-23(18(2)15-22)25-20(17-33(31-25)21-7-5-4-6-8-21)16-24-27(35)30-28(37-24)32-13-11-19(12-14-32)26(29)34/h4-10,15-17,19H,3,11-14H2,1-2H3,(H2,29,34).

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

1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3331981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).