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

C20H23N3O5 — CID 24817469

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
SMILESCCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C20H23N3O5/c1-2-15(24)14-4-3-9-23(11-14)19(25)8-7-18-21-22-20(28-18)13-5-6-16-17(10-13)27-12-26-16/h5-6,10,14H,2-4,7-9,11-12H2,1H3
InChIKeyBLFBIXPQOJFXQG-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.62
Rot. Bonds6

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

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one (PubChem CID 24817469) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
PubChem CID24817469
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one
SMILESCCC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C20H23N3O5/c1-2-15(24)14-4-3-9-23(11-14)19(25)8-7-18-21-22-20(28-18)13-5-6-16-17(10-13)27-12-26-16/h5-6,10,14H,2-4,7-9,11-12H2,1H3
InChIKeyBLFBIXPQOJFXQG-UHFFFAOYSA-N
XLogP2.62
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.62
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-propanoylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one (CID 24817469) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-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-propanoylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one is CCC(=O)C1CCCN(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-propanoylpiperidin-1-yl)propan-1-one?
The InChIKey is BLFBIXPQOJFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-15(24)14-4-3-9-23(11-14)19(25)8-7-18-21-22-20(28-18)13-5-6-16-17(10-13)27-12-26-16/h5-6,10,14H,2-4,7-9,11-12H2,1H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3-propanoylpiperidin-1-yl)propan-1-one has a molecular weight of 385.42 g/mol, XLogP of 2.62, 6 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-propanoylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 24817469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).