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

C26H26F3N5OS — CID 58311765

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

(5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311765) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311765
• Molecular Formula: C26H26F3N5OS
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.18
• IUPAC Name: (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N5OS/c1-17-4-6-19(21(12-17)26(27,28)29)16-34-22-7-5-18(13-20(22)15-30-34)14-23-24(35)31-25(36-23)33-9-3-8-32(2)10-11-33/h4-7,12-15H,3,8-11,16H2,1-2H3/b23-14-
• InChIKey: NDSRGWSGBIILLI-UCQKPKSFSA-N
• XLogP: 5.02
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.02
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 (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311765) is (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is NDSRGWSGBIILLI-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-17-4-6-19(21(12-17)26(27,28)29)16-34-22-7-5-18(13-20(22)15-30-34)14-23-24(35)31-25(36-23)33-9-3-8-32(2)10-11-33/h4-7,12-15H,3,8-11,16H2,1-2H3/b23-14-.

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

(5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 513.59 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-methyl-1,4-diazepan-1-yl)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).