N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

C25H21N3O5S — CID 55804617

About N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (PubChem CID 55804617) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
• PubChem CID: 55804617
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
• SMILES: Cc1noc(CSc2ccccc2C(=O)Nc2cccc(COc3ccc4c(c3)OCO4)c2)n1
• InChI: InChI=1S/C25H21N3O5S/c1-16-26-24(33-28-16)14-34-23-8-3-2-7-20(23)25(29)27-18-6-4-5-17(11-18)13-30-19-9-10-21-22(12-19)32-15-31-21/h2-12H,13-15H2,1H3,(H,27,29)
• InChIKey: INTSAJREMOVLKS-UHFFFAOYSA-N
• XLogP: 5.23
• 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	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide (CID 55804617) is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide.

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

The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is Cc1noc(CSc2ccccc2C(=O)Nc2cccc(COc3ccc4c(c3)OCO4)c2)n1.

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

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

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

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 475.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55804617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).