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

C14H25N5O — CID 79974802

IUPAC1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C14H25N5O/c1-14(2,3)11(15)8-12-16-13(17-20-12)10-9-18-4-6-19(10)7-5-18/h10-11H,4-9,15H2,1-3H3
InChIKeyPQPJGNUXDMHAAP-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.66
Rot. Bonds3

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

1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine (PubChem CID 79974802) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
PubChem CID79974802
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)Cc1nc(C2CN3CCN2CC3)no1
InChIInChI=1S/C14H25N5O/c1-14(2,3)11(15)8-12-16-13(17-20-12)10-9-18-4-6-19(10)7-5-18/h10-11H,4-9,15H2,1-3H3
InChIKeyPQPJGNUXDMHAAP-UHFFFAOYSA-N
XLogP0.66
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine (CID 79974802) is 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-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]-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine is CC(C)(C)C(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]-3,3-dimethylbutan-2-amine?
The InChIKey is PQPJGNUXDMHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-14(2,3)11(15)8-12-16-13(17-20-12)10-9-18-4-6-19(10)7-5-18/h10-11H,4-9,15H2,1-3H3.
What are the key properties of 1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine?
1-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine has a molecular weight of 279.39 g/mol, XLogP of 0.66, 3 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]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 79974802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).