5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C17H22N4O5S — CID 120958883

About 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120958883) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
• PubChem CID: 120958883
• Molecular Formula: C17H22N4O5S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.13
• IUPAC Name: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
• SMILES: CN1CCNCC1c1noc(CCS(=O)(=O)c2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C17H22N4O5S/c1-21-6-5-18-11-13(21)17-19-16(26-20-17)4-9-27(22,23)12-2-3-14-15(10-12)25-8-7-24-14/h2-3,10,13,18H,4-9,11H2,1H3
• InChIKey: JHWIGIUBHSDKRA-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?

The IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120958883) is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(CCS(=O)(=O)c2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?

The InChIKey is JHWIGIUBHSDKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-21-6-5-18-11-13(21)17-19-16(26-20-17)4-9-27(22,23)12-2-3-14-15(10-12)25-8-7-24-14/h2-3,10,13,18H,4-9,11H2,1H3.

What are the key properties of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?

5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 394.45 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120958883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).