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

C25H22ClF3N6O2S — CID 123168188

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

4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one (PubChem CID 123168188) has the molecular formula C25H22ClF3N6O2S and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one
• PubChem CID: 123168188
• Molecular Formula: C25H22ClF3N6O2S
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.12
• IUPAC Name: 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one
• SMILES: O=C1CN(CCNc2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CCN1
• InChI: InChI=1S/C25H22ClF3N6O2S/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-32-34-20)22-23(37)33-24(38-22)31-6-8-35-7-5-30-21(36)13-35/h1-4,9-12,37H,5-8,13H2,(H,30,36)(H,31,33)(H,32,34)
• InChIKey: DXRSATLFFYTFQN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 106.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
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 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one?

The IUPAC name of 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one (CID 123168188) is 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one.

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

The canonical SMILES for 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one is O=C1CN(CCNc2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CCN1.

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

The InChIKey is DXRSATLFFYTFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2S/c26-17-3-1-15(19(11-17)25(27,28)29)10-18(14-2-4-20-16(9-14)12-32-34-20)22-23(37)33-24(38-22)31-6-8-35-7-5-30-21(36)13-35/h1-4,9-12,37H,5-8,13H2,(H,30,36)(H,31,33)(H,32,34).

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

4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one has a molecular weight of 563.01 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-4-hydroxy-1,3-thiazol-2-yl]amino]ethyl]piperazin-2-one is sourced from PubChem (CID 123168188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).