2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

C26H27N3O4S — CID 69229278

About 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 69229278) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 69229278
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: Cc1ccc(-c2noc(N(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)n2)c(C)c1
• InChI: InChI=1S/C26H27N3O4S/c1-17-7-12-22(18(2)14-17)23-27-25(33-28-23)29(16-20-6-5-13-32-20)15-19-8-10-21(11-9-19)34-26(3,4)24(30)31/h5-14H,15-16H2,1-4H3,(H,30,31)
• InChIKey: WKLNNDFNMYCXML-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 69229278) is 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is Cc1ccc(-c2noc(N(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)n2)c(C)c1.

What is the InChIKey of 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is WKLNNDFNMYCXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-17-7-12-22(18(2)14-17)23-27-25(33-28-23)29(16-20-6-5-13-32-20)15-19-8-10-21(11-9-19)34-26(3,4)24(30)31/h5-14H,15-16H2,1-4H3,(H,30,31).

What are the key properties of 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid?

2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 477.59 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 69229278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).