N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide

C25H21N3O5S — CID 46383152

About N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide

N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide (PubChem CID 46383152) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
• PubChem CID: 46383152
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide
• SMILES: Cc1ccccc1OCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
• InChI: InChI=1S/C25H21N3O5S/c1-16-4-2-3-5-20(16)30-13-23(29)26-18-7-9-19(10-8-18)34-14-24-27-28-25(33-24)17-6-11-21-22(12-17)32-15-31-21/h2-12H,13-15H2,1H3,(H,26,29)
• InChIKey: ZUKXDUWKMKXGPL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?

The IUPAC name of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide (CID 46383152) is N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide.

What is the SMILES notation for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?

The canonical SMILES for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.

What is the InChIKey of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?

The InChIKey is ZUKXDUWKMKXGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-16-4-2-3-5-20(16)30-13-23(29)26-18-7-9-19(10-8-18)34-14-24-27-28-25(33-24)17-6-11-21-22(12-17)32-15-31-21/h2-12H,13-15H2,1H3,(H,26,29).

What are the key properties of N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide?

N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 475.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 46383152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).