5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

C29H31N5O4S2 — CID 4700790

About 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one

5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 4700790) has the molecular formula C29H31N5O4S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• PubChem CID: 4700790
• Molecular Formula: C29H31N5O4S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.18
• IUPAC Name: 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
• SMILES: CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCOCC4)=NC3=O)c2)CC1
• InChI: InChI=1S/C29H31N5O4S2/c1-21-10-12-33(13-11-21)40(36,37)25-9-5-6-22(18-25)27-23(20-34(31-27)24-7-3-2-4-8-24)19-26-28(35)30-29(39-26)32-14-16-38-17-15-32/h2-9,18-21H,10-17H2,1H3
• InChIKey: UKYGPKJFCITZSN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 97.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 4700790) is 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The canonical SMILES for 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(N4CCOCC4)=NC3=O)c2)CC1.

What is the InChIKey of 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

The InChIKey is UKYGPKJFCITZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S2/c1-21-10-12-33(13-11-21)40(36,37)25-9-5-6-22(18-25)27-23(20-34(31-27)24-7-3-2-4-8-24)19-26-28(35)30-29(39-26)32-14-16-38-17-15-32/h2-9,18-21H,10-17H2,1H3.

What are the key properties of 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?

5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 577.73 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 4700790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).