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

C18H23N3O4 — CID 95214394

IUPAC5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESC[C@H](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/t12-/m0/s1
InChIKeyYMRKZFQIRFUCNL-LBPRGKRZSA-N
MW345.40 g/mol
LogP2.82
Rot. Bonds5

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

5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 95214394) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID95214394
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESC[C@H](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/t12-/m0/s1
InChIKeyYMRKZFQIRFUCNL-LBPRGKRZSA-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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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 70748694
5-[(1S)-1-(benzimidazol-1-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 95217032
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176932
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115080068
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 39854933
3-[(1-methylpiperidin-4-yl)methyl]-5-(3-pyrazol-1-ylphenyl)-1,2,4-oxadiazole
CID 56708461
3-(1,3-benzodioxol-5-yloxy)pentanoic acid
CID 114990501
5-[[2-(1,3-benzodioxol-5-yloxy)propanoylamino]methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 118791795
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
5-[2-(2-ethylimidazol-1-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56701285
3-(1,3-benzodioxol-5-yloxymethyl)-1-methyl-4-phenylpiperidine
CID 11301802

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (CID 95214394) is 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is C[C@H](Oc1ccc2c(c1)OCO2)c1nc(CC2CCN(C)CC2)no1.
What is the InChIKey of 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is YMRKZFQIRFUCNL-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of 5-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
5-[(1S)-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-[(1S)-1-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95214394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).