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

C15H23N5O — CID 106524398

IUPAC3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C15H23N5O/c1-3-15(2,4-5-16)10-13-17-14(18-21-13)12-11-19-6-8-20(12)9-7-19/h12H,3-4,6-11H2,1-2H3
InChIKeyPADXCMIFKYZEFO-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.61
Rot. Bonds5

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

3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (PubChem CID 106524398) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.

Molecular Properties

Compound Name3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
PubChem CID106524398
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C15H23N5O/c1-3-15(2,4-5-16)10-13-17-14(18-21-13)12-11-19-6-8-20(12)9-7-19/h12H,3-4,6-11H2,1-2H3
InChIKeyPADXCMIFKYZEFO-UHFFFAOYSA-N
XLogP1.61
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
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]-3,3-dimethylbutan-2-amine
CID 79974802
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79974463
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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79974712
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 79974290
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-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 79959987

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The IUPAC name of 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile (CID 106524398) is 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile.
What is the SMILES notation for 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The canonical SMILES for 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is CCC(C)(CC#N)Cc1nc(C2CN3CCN2CC3)no1.
What is the InChIKey of 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
The InChIKey is PADXCMIFKYZEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-3-15(2,4-5-16)10-13-17-14(18-21-13)12-11-19-6-8-20(12)9-7-19/h12H,3-4,6-11H2,1-2H3.
What are the key properties of 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile?
3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile has a molecular weight of 289.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile is sourced from PubChem (CID 106524398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).