4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine

C13H21N5O2 — CID 79960000

IUPAC4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
SMILESCNC1COCC1c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H21N5O2/c1-14-10-8-19-7-9(10)13-15-12(16-20-13)11-6-17-2-4-18(11)5-3-17/h9-11,14H,2-8H2,1H3
InChIKeyRWFFWYPEQDWSQV-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.56
Rot. Bonds3

About 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine

4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine (PubChem CID 79960000) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine.

Molecular Properties

Compound Name4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
PubChem CID79960000
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
SMILESCNC1COCC1c1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H21N5O2/c1-14-10-8-19-7-9(10)13-15-12(16-20-13)11-6-17-2-4-18(11)5-3-17/h9-11,14H,2-8H2,1H3
InChIKeyRWFFWYPEQDWSQV-UHFFFAOYSA-N
XLogP-0.56
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine?
The IUPAC name of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine (CID 79960000) is 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine.
What is the SMILES notation for 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine?
The canonical SMILES for 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine is CNC1COCC1c1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine?
The InChIKey is RWFFWYPEQDWSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-14-10-8-19-7-9(10)13-15-12(16-20-13)11-6-17-2-4-18(11)5-3-17/h9-11,14H,2-8H2,1H3.
What are the key properties of 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine?
4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine has a molecular weight of 279.34 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine is sourced from PubChem (CID 79960000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).