1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one

C23H23N3O5 — CID 121068995

About 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one

1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one (PubChem CID 121068995) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one
• PubChem CID: 121068995
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one
• SMILES: CC(Oc1ccccc1)C(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
• InChI: InChI=1S/C23H23N3O5/c1-15(30-18-7-3-2-4-8-18)23(27)26-11-5-6-17(13-26)22-25-24-21(31-22)16-9-10-19-20(12-16)29-14-28-19/h2-4,7-10,12,15,17H,5-6,11,13-14H2,1H3
• InChIKey: MWLISYYSNSOKGR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 86.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one (CID 121068995) is 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one.

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

The canonical SMILES for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one is CC(Oc1ccccc1)C(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1.

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

The InChIKey is MWLISYYSNSOKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(30-18-7-3-2-4-8-18)23(27)26-11-5-6-17(13-26)22-25-24-21(31-22)16-9-10-19-20(12-16)29-14-28-19/h2-4,7-10,12,15,17H,5-6,11,13-14H2,1H3.

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

1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 421.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 121068995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).