5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one

C30H34N4O3S — CID 3260595

About 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one

5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (PubChem CID 3260595) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
• PubChem CID: 3260595
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1C
• InChI: InChI=1S/C30H34N4O3S/c1-5-6-14-36-26-13-12-23(15-20(26)2)28-24(19-34(32-28)25-10-8-7-9-11-25)16-27-29(35)31-30(38-27)33-17-21(3)37-22(4)18-33/h7-13,15-16,19,21-22H,5-6,14,17-18H2,1-4H3
• InChIKey: GJPIEPOQHXDRAX-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one (CID 3260595) is 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1C.

What is the InChIKey of 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

The InChIKey is GJPIEPOQHXDRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-5-6-14-36-26-13-12-23(15-20(26)2)28-24(19-34(32-28)25-10-8-7-9-11-25)16-27-29(35)31-30(38-27)33-17-21(3)37-22(4)18-33/h7-13,15-16,19,21-22H,5-6,14,17-18H2,1-4H3.

What are the key properties of 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one?

5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one has a molecular weight of 530.69 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 3260595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).