N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C20H19N3O5S — CID 17473901

About N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 17473901) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 17473901
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
• SMILES: Cc1cccc(OCc2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)o2)c1
• InChI: InChI=1S/C20H19N3O5S/c1-12-4-3-5-15(8-12)25-10-18-22-23-20(28-18)29-13(2)19(24)21-14-6-7-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,24)
• InChIKey: ZOADSCQXIJAMKA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 17473901) is N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is Cc1cccc(OCc2nnc(SC(C)C(=O)Nc3ccc4c(c3)OCO4)o2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is ZOADSCQXIJAMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12-4-3-5-15(8-12)25-10-18-22-23-20(28-18)29-13(2)19(24)21-14-6-7-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,21,24).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?

N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 413.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 17473901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).