2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate

C29H31F3N3O4S2- — CID 21109408

About 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate

2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate (PubChem CID 21109408) has the molecular formula C29H31F3N3O4S2- and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate
• PubChem CID: 21109408
• Molecular Formula: C29H31F3N3O4S2-
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.17
• IUPAC Name: 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate
• SMILES: CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(C)=O)CC2)ccc1OCC(=O)[O-]
• InChI: InChI=1S/C29H32F3N3O4S2/c1-3-4-21-15-23(9-10-25(21)39-17-27(37)38)40-18-26-24(16-34-11-13-35(14-12-34)19(2)36)33-28(41-26)20-5-7-22(8-6-20)29(30,31)32/h5-10,15H,3-4,11-14,16-18H2,1-2H3,(H,37,38)/p-1
• InChIKey: BVADKLZHNHVTIR-UHFFFAOYSA-M
• XLogP: 4.87
• TPSA: 85.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate?

The IUPAC name of 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate (CID 21109408) is 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate.

What is the SMILES notation for 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate?

The canonical SMILES for 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate is CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(C)=O)CC2)ccc1OCC(=O)[O-].

What is the InChIKey of 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate?

The InChIKey is BVADKLZHNHVTIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32F3N3O4S2/c1-3-4-21-15-23(9-10-25(21)39-17-27(37)38)40-18-26-24(16-34-11-13-35(14-12-34)19(2)36)33-28(41-26)20-5-7-22(8-6-20)29(30,31)32/h5-10,15H,3-4,11-14,16-18H2,1-2H3,(H,37,38)/p-1.

What are the key properties of 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate?

2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate has a molecular weight of 606.71 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate is sourced from PubChem (CID 21109408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).