3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one

C25H23ClF3N3O3S — CID 59296149

About 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one

3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 59296149) has the molecular formula C25H23ClF3N3O3S and a molecular weight of 537.99 g/mol. Its IUPAC name is 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one
• PubChem CID: 59296149
• Molecular Formula: C25H23ClF3N3O3S
• Molecular Weight: 537.99 g/mol
• Exact Mass: 537.11
• IUPAC Name: 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one
• SMILES: CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(Cc2noc(=O)n2C)c(Cl)c1
• InChI: InChI=1S/C25H23ClF3N3O3S/c1-3-4-5-20-21(36-23(30-20)15-6-9-17(10-7-15)25(27,28)29)14-34-18-11-8-16(19(26)13-18)12-22-31-35-24(33)32(22)2/h6-11,13H,3-5,12,14H2,1-2H3
• InChIKey: BMUVRFUADQINFM-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one (CID 59296149) is 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(Cc2noc(=O)n2C)c(Cl)c1.

What is the InChIKey of 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one?

The InChIKey is BMUVRFUADQINFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3S/c1-3-4-5-20-21(36-23(30-20)15-6-9-17(10-7-15)25(27,28)29)14-34-18-11-8-16(19(26)13-18)12-22-31-35-24(33)32(22)2/h6-11,13H,3-5,12,14H2,1-2H3.

What are the key properties of 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one?

3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 537.99 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]methyl]-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59296149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).