3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one

C20H25N3O5 — CID 24817470

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one
SMILESCCCOC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C20H25N3O5/c1-2-10-25-15-4-3-9-23(12-15)19(24)8-7-18-21-22-20(28-18)14-5-6-16-17(11-14)27-13-26-16/h5-6,11,15H,2-4,7-10,12-13H2,1H3
InChIKeyXLBNPJCHWOWZEU-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.82
Rot. Bonds7

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

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one (PubChem CID 24817470) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one
PubChem CID24817470
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one
SMILESCCCOC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C20H25N3O5/c1-2-10-25-15-4-3-9-23(12-15)19(24)8-7-18-21-22-20(28-18)14-5-6-16-17(11-14)27-13-26-16/h5-6,11,15H,2-4,7-10,12-13H2,1H3
InChIKeyXLBNPJCHWOWZEU-UHFFFAOYSA-N
XLogP2.82
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one (CID 24817470) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one is CCCOC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one?
The InChIKey is XLBNPJCHWOWZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-10-25-15-4-3-9-23(12-15)19(24)8-7-18-21-22-20(28-18)14-5-6-16-17(11-14)27-13-26-16/h5-6,11,15H,2-4,7-10,12-13H2,1H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]-1-(3-propoxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 24817470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).