2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide

C26H24ClF3N6O2S — CID 123139083

About 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide

2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide (PubChem CID 123139083) has the molecular formula C26H24ClF3N6O2S and a molecular weight of 577.03 g/mol. Its IUPAC name is 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide
• PubChem CID: 123139083
• Molecular Formula: C26H24ClF3N6O2S
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.13
• IUPAC Name: 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide
• SMILES: CNC(=O)CN1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
• InChI: InChI=1S/C26H24ClF3N6O2S/c1-31-22(37)14-35-6-8-36(9-7-35)25-33-24(38)23(39-25)19(15-3-5-21-17(10-15)13-32-34-21)11-16-2-4-18(27)12-20(16)26(28,29)30/h2-5,10-13,38H,6-9,14H2,1H3,(H,31,37)(H,32,34)
• InChIKey: GHKYPIUJJKGBCW-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide (CID 123139083) is 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.

What is the InChIKey of 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide?

The InChIKey is GHKYPIUJJKGBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O2S/c1-31-22(37)14-35-6-8-36(9-7-35)25-33-24(38)23(39-25)19(15-3-5-21-17(10-15)13-32-34-21)11-16-2-4-18(27)12-20(16)26(28,29)30/h2-5,10-13,38H,6-9,14H2,1H3,(H,31,37)(H,32,34).

What are the key properties of 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide?

2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 577.03 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 123139083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).