4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

C25H21F3N6OS — CID 67240386

About 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile

4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 67240386) has the molecular formula C25H21F3N6OS and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 67240386
• Molecular Formula: C25H21F3N6OS
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
• SMILES: CN1CCN(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C#N)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C25H21F3N6OS/c1-32-6-8-33(9-7-32)24-31-23(35)22(36-24)12-16-3-5-21-19(10-16)14-30-34(21)15-18-4-2-17(13-29)11-20(18)25(26,27)28/h2-5,10-12,14H,6-9,15H2,1H3/b22-12+
• InChIKey: VAGQYTZXHLCRGD-WSDLNYQXSA-N
• XLogP: 4.19
• TPSA: 77.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile (CID 67240386) is 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is CN1CCN(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C#N)cc4C(F)(F)F)c3)S2)CC1.

What is the InChIKey of 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

The InChIKey is VAGQYTZXHLCRGD-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H21F3N6OS/c1-32-6-8-33(9-7-32)24-31-23(35)22(36-24)12-16-3-5-21-19(10-16)14-30-34(21)15-18-4-2-17(13-29)11-20(18)25(26,27)28/h2-5,10-12,14H,6-9,15H2,1H3/b22-12+.

What are the key properties of 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile?

4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 510.55 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67240386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).