3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole

C13H22N4O3 — CID 79974799

IUPAC3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H22N4O3/c1-3-18-13(19-4-2)12-14-11(15-20-12)10-9-16-5-7-17(10)8-6-16/h10,13H,3-9H2,1-2H3
InChIKeyMQOVVOSEBHFXBE-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.81
Rot. Bonds6

About 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole

3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole (PubChem CID 79974799) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole
PubChem CID79974799
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole
SMILESCCOC(OCC)c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H22N4O3/c1-3-18-13(19-4-2)12-14-11(15-20-12)10-9-16-5-7-17(10)8-6-16/h10,13H,3-9H2,1-2H3
InChIKeyMQOVVOSEBHFXBE-UHFFFAOYSA-N
XLogP0.81
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81084258
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540143
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79961527
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 79959615
cyclohexyl-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 79959997
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79974463
3-[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]-5-(1-ethoxycyclopentyl)-1,2,4-oxadiazole
CID 129345137
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
5-(diethoxymethyl)-3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 65390284
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(2-methylbutan-2-yloxymethyl)-1,2,4-oxadiazole
CID 128847905
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 79961533
N-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 79969276

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole (CID 79974799) is 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole is CCOC(OCC)c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is MQOVVOSEBHFXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-18-13(19-4-2)12-14-11(15-20-12)10-9-16-5-7-17(10)8-6-16/h10,13H,3-9H2,1-2H3.
What are the key properties of 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole?
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 282.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79974799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).