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

C13H23N5O — CID 79974463

IUPAC1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(N)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H23N5O/c1-2-3-10(14)8-12-15-13(16-19-12)11-9-17-4-6-18(11)7-5-17/h10-11H,2-9,14H2,1H3
InChIKeySMGJSNUZGLVCBY-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.41
Rot. Bonds5

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

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 79974463) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID79974463
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(N)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C13H23N5O/c1-2-3-10(14)8-12-15-13(16-19-12)11-9-17-4-6-18(11)7-5-17/h10-11H,2-9,14H2,1H3
InChIKeySMGJSNUZGLVCBY-UHFFFAOYSA-N
XLogP0.41
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79974802
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
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
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(2-methylbutan-2-yloxymethyl)-1,2,4-oxadiazole
CID 128847905
1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65334686
1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115997649
5-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 79959602
1-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65401192
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81084258
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 79974799
3-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540143

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 79974463) is 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCCC(N)Cc1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is SMGJSNUZGLVCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-2-3-10(14)8-12-15-13(16-19-12)11-9-17-4-6-18(11)7-5-17/h10-11H,2-9,14H2,1H3.
What are the key properties of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 265.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 79974463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).