[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C23H21N3O6 — CID 121069044

About [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 121069044) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
• PubChem CID: 121069044
• Molecular Formula: C23H21N3O6
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.14
• IUPAC Name: [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
• SMILES: O=C(C1COc2ccccc2O1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
• InChI: InChI=1S/C23H21N3O6/c27-23(20-12-28-16-5-1-2-6-18(16)31-20)26-9-3-4-15(11-26)22-25-24-21(32-22)14-7-8-17-19(10-14)30-13-29-17/h1-2,5-8,10,15,20H,3-4,9,11-13H2
• InChIKey: NMGZEXAACNDXTK-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 96.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

The IUPAC name of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 121069044) is [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

What is the SMILES notation for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

The canonical SMILES for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1.

What is the InChIKey of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

The InChIKey is NMGZEXAACNDXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-23(20-12-28-16-5-1-2-6-18(16)31-20)26-9-3-4-15(11-26)22-25-24-21(32-22)14-7-8-17-19(10-14)30-13-29-17/h1-2,5-8,10,15,20H,3-4,9,11-13H2.

What are the key properties of [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?

[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 435.44 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 121069044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).