N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

C23H19N3O5S — CID 55804811

About N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (PubChem CID 55804811) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
• PubChem CID: 55804811
• Molecular Formula: C23H19N3O5S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.10
• IUPAC Name: N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
• SMILES: O=C(CCc1nnc(-c2ccsc2)o1)Nc1cccc(COc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C23H19N3O5S/c27-21(6-7-22-25-26-23(31-22)16-8-9-32-13-16)24-17-3-1-2-15(10-17)12-28-18-4-5-19-20(11-18)30-14-29-19/h1-5,8-11,13H,6-7,12,14H2,(H,24,27)
• InChIKey: DBDYGTMNVWADMH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	4.68
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]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?

The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (CID 55804811) is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.

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

The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is O=C(CCc1nnc(-c2ccsc2)o1)Nc1cccc(COc2ccc3c(c2)OCO3)c1.

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

The InChIKey is DBDYGTMNVWADMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c27-21(6-7-22-25-26-23(31-22)16-8-9-32-13-16)24-17-3-1-2-15(10-17)12-28-18-4-5-19-20(11-18)30-14-29-19/h1-5,8-11,13H,6-7,12,14H2,(H,24,27).

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

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide has a molecular weight of 449.49 g/mol, XLogP of 4.68, 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]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is sourced from PubChem (CID 55804811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).