(5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one

C31H35N5O4S2 — CID 18806677

About (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 18806677) has the molecular formula C31H35N5O4S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 18806677
• Molecular Formula: C31H35N5O4S2
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.21
• IUPAC Name: (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)S2)C1
• InChI: InChI=1S/C31H35N5O4S2/c1-21-9-8-14-34(17-21)31-32-30(37)28(41-31)16-25-20-36(26-11-5-4-6-12-26)33-29(25)24-10-7-13-27(15-24)42(38,39)35-18-22(2)40-23(3)19-35/h4-7,10-13,15-16,20-23H,8-9,14,17-19H2,1-3H3/b28-16-
• InChIKey: XCVQRMFEEYJQLV-NTFVMDSBSA-N
• XLogP: 5.04
• TPSA: 97.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	5.04
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 (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 18806677) is (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one is CC1CCCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)S2)C1.

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

The InChIKey is XCVQRMFEEYJQLV-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H35N5O4S2/c1-21-9-8-14-34(17-21)31-32-30(37)28(41-31)16-25-20-36(26-11-5-4-6-12-26)33-29(25)24-10-7-13-27(15-24)42(38,39)35-18-22(2)40-23(3)19-35/h4-7,10-13,15-16,20-23H,8-9,14,17-19H2,1-3H3/b28-16-.

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

(5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 605.79 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 18806677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).