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

C25H23Cl2N3O4S — CID 59823759

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

2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59823759) has the molecular formula C25H23Cl2N3O4S and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 59823759
• Molecular Formula: C25H23Cl2N3O4S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
• SMILES: CC(C)(Sc1ccc(CN(Cc2noc(-c3ccc(Cl)c(Cl)c3)n2)Cc2ccco2)cc1)C(=O)O
• InChI: InChI=1S/C25H23Cl2N3O4S/c1-25(2,24(31)32)35-19-8-5-16(6-9-19)13-30(14-18-4-3-11-33-18)15-22-28-23(34-29-22)17-7-10-20(26)21(27)12-17/h3-12H,13-15H2,1-2H3,(H,31,32)
• InChIKey: IKEICHAFNOKPQF-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59823759) is 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(CN(Cc2noc(-c3ccc(Cl)c(Cl)c3)n2)Cc2ccco2)cc1)C(=O)O.

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

The InChIKey is IKEICHAFNOKPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O4S/c1-25(2,24(31)32)35-19-8-5-16(6-9-19)13-30(14-18-4-3-11-33-18)15-22-28-23(34-29-22)17-7-10-20(26)21(27)12-17/h3-12H,13-15H2,1-2H3,(H,31,32).

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

2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 532.45 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59823759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).