2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid

C32H32F3N3O3S2 — CID 21109315

About 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 21109315) has the molecular formula C32H32F3N3O3S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
• PubChem CID: 21109315
• Molecular Formula: C32H32F3N3O3S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.18
• IUPAC Name: 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
• SMILES: Cc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CSc3ccc(OCC(=O)O)c(C)c3)CC2)cc1
• InChI: InChI=1S/C32H32F3N3O3S2/c1-21-3-9-25(10-4-21)38-15-13-37(14-16-38)18-27-29(20-42-26-11-12-28(22(2)17-26)41-19-30(39)40)43-31(36-27)23-5-7-24(8-6-23)32(33,34)35/h3-12,17H,13-16,18-20H2,1-2H3,(H,39,40)
• InChIKey: SENWKCOFWRCBCU-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 21109315) is 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is Cc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CSc3ccc(OCC(=O)O)c(C)c3)CC2)cc1.

What is the InChIKey of 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?

The InChIKey is SENWKCOFWRCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O3S2/c1-21-3-9-25(10-4-21)38-15-13-37(14-16-38)18-27-29(20-42-26-11-12-28(22(2)17-26)41-19-30(39)40)43-31(36-27)23-5-7-24(8-6-23)32(33,34)35/h3-12,17H,13-16,18-20H2,1-2H3,(H,39,40).

What are the key properties of 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?

2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 627.75 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 21109315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).