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

C13H18N4O2 — CID 79974290

IUPAC1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(C2CN3CCN2CC3)no1)C1CC1
InChIInChI=1S/C13H18N4O2/c18-11(9-1-2-9)7-12-14-13(15-19-12)10-8-16-3-5-17(10)6-4-16/h9-10H,1-8H2
InChIKeyHRORVKMYGWQVQB-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.26
Rot. Bonds4

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

1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 79974290) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID79974290
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(C2CN3CCN2CC3)no1)C1CC1
InChIInChI=1S/C13H18N4O2/c18-11(9-1-2-9)7-12-14-13(15-19-12)10-8-16-3-5-17(10)6-4-16/h9-10H,1-8H2
InChIKeyHRORVKMYGWQVQB-UHFFFAOYSA-N
XLogP0.26
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone (CID 79974290) is 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone is O=C(Cc1nc(C2CN3CCN2CC3)no1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is HRORVKMYGWQVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-11(9-1-2-9)7-12-14-13(15-19-12)10-8-16-3-5-17(10)6-4-16/h9-10H,1-8H2.
What are the key properties of 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 262.31 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 79974290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).