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

C30H34F3N3O4S2 — CID 21109259

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

2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid (PubChem CID 21109259) has the molecular formula C30H34F3N3O4S2 and a molecular weight of 621.75 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]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
• PubChem CID: 21109259
• Molecular Formula: C30H34F3N3O4S2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.19
• IUPAC Name: 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
• SMILES: CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(C)=O)CC2)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C30H34F3N3O4S2/c1-4-5-22-16-24(10-11-26(22)40-19(2)29(38)39)41-18-27-25(17-35-12-14-36(15-13-35)20(3)37)34-28(42-27)21-6-8-23(9-7-21)30(31,32)33/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,38,39)
• InChIKey: MWGAMFWCPTVIGV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]propanoic acid?

The IUPAC name of 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid (CID 21109259) is 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid.

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]propanoic acid?

The canonical SMILES for 2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid is CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(C)=O)CC2)ccc1OC(C)C(=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]propanoic acid?

The InChIKey is MWGAMFWCPTVIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S2/c1-4-5-22-16-24(10-11-26(22)40-19(2)29(38)39)41-18-27-25(17-35-12-14-36(15-13-35)20(3)37)34-28(42-27)21-6-8-23(9-7-21)30(31,32)33/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,38,39).

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]propanoic acid?

2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid has a molecular weight of 621.75 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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]propanoic acid is sourced from PubChem (CID 21109259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).