2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one

C28H30N4O3S — CID 3365063

About 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one

2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3365063) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 3365063
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
• SMILES: CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1
• InChI: InChI=1S/C28H30N4O3S/c1-18(2)34-24-12-10-21(11-13-24)26-22(17-32(30-26)23-8-6-5-7-9-23)14-25-27(33)29-28(36-25)31-15-19(3)35-20(4)16-31/h5-14,17-20H,15-16H2,1-4H3
• InChIKey: GNSXNJZZUCKMAJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 3365063) is 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CC(C)OC(C)C3)=NC2=O)cc1.

What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is GNSXNJZZUCKMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-18(2)34-24-12-10-21(11-13-24)26-22(17-32(30-26)23-8-6-5-7-9-23)14-25-27(33)29-28(36-25)31-15-19(3)35-20(4)16-31/h5-14,17-20H,15-16H2,1-4H3.

What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one?

2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 502.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylmorpholin-4-yl)-5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3365063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).