5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one

C25H22ClF3N4O2S — CID 67241377

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 67241377) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 67241377
• Molecular Formula: C25H22ClF3N4O2S
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.11
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: COC1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C25H22ClF3N4O2S/c1-35-19-6-8-32(9-7-19)24-31-23(34)22(36-24)11-15-2-5-21-17(10-15)13-30-33(21)14-16-3-4-18(26)12-20(16)25(27,28)29/h2-5,10-13,19H,6-9,14H2,1H3
• InChIKey: DMLMHEZZPHJJGL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one (CID 67241377) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one is COC1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is DMLMHEZZPHJJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-35-19-6-8-32(9-7-19)24-31-23(34)22(36-24)11-15-2-5-21-17(10-15)13-30-33(21)14-16-3-4-18(26)12-20(16)25(27,28)29/h2-5,10-13,19H,6-9,14H2,1H3.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 534.99 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67241377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).