(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C25H24F3N5O3S — CID 58311663

About (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311663) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311663
• Molecular Formula: C25H24F3N5O3S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.16
• IUPAC Name: (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F3N5O3S/c1-36-19-4-3-16(20(10-19)25(26,27)28)12-33-21-5-2-15(8-17(21)11-30-33)9-22-23(35)31-24(37-22)32-7-6-29-18(13-32)14-34/h2-5,8-11,18,29,34H,6-7,12-14H2,1H3/b22-9-/t18-/m1/s1
• InChIKey: RLIAMGOHWBFMPW-XTZWOAOXSA-N
• XLogP: 3.35
• TPSA: 91.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311663) is (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN[C@@H](CO)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is RLIAMGOHWBFMPW-XTZWOAOXSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-36-19-4-3-16(20(10-19)25(26,27)28)12-33-21-5-2-15(8-17(21)11-30-33)9-22-23(35)31-24(37-22)32-7-6-29-18(13-32)14-34/h2-5,8-11,18,29,34H,6-7,12-14H2,1H3/b22-9-/t18-/m1/s1.

What are the key properties of (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

(5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 531.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).