5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

C18H23N3O4 — CID 56709866

IUPAC5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCC(Oc1ccc2c(c1)OCO2)c1nc(CC2CCN(C)CC2)no1
InChIInChI=1S/C18H23N3O4/c1-12(24-14-3-4-15-16(10-14)23-11-22-15)18-19-17(20-25-18)9-13-5-7-21(2)8-6-13/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyYMRKZFQIRFUCNL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.82
Rot. Bonds5

About 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 56709866) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID56709866
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCC(Oc1ccc2c(c1)OCO2)c1nc(CC2CCN(C)CC2)no1
InChIInChI=1S/C18H23N3O4/c1-12(24-14-3-4-15-16(10-14)23-11-22-15)18-19-17(20-25-18)9-13-5-7-21(2)8-6-13/h3-4,10,12-13H,5-9,11H2,1-2H3
InChIKeyYMRKZFQIRFUCNL-UHFFFAOYSA-N
XLogP2.82
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (CID 56709866) is 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is CC(Oc1ccc2c(c1)OCO2)c1nc(CC2CCN(C)CC2)no1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is YMRKZFQIRFUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(24-14-3-4-15-16(10-14)23-11-22-15)18-19-17(20-25-18)9-13-5-7-21(2)8-6-13/h3-4,10,12-13H,5-9,11H2,1-2H3.
What are the key properties of 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 345.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56709866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).