4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline

C15H19N5O — CID 10214797

IUPAC4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(N3CCN4CCC3CC4)no2)cc1
InChIInChI=1S/C15H19N5O/c16-12-3-1-11(2-4-12)14-17-15(18-21-14)20-10-9-19-7-5-13(20)6-8-19/h1-4,13H,5-10,16H2
InChIKeyIPLWXPOWUQVSMU-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.60
Rot. Bonds2

About 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline

4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 10214797) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID10214797
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(N3CCN4CCC3CC4)no2)cc1
InChIInChI=1S/C15H19N5O/c16-12-3-1-11(2-4-12)14-17-15(18-21-14)20-10-9-19-7-5-13(20)6-8-19/h1-4,13H,5-10,16H2
InChIKeyIPLWXPOWUQVSMU-UHFFFAOYSA-N
XLogP1.60
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(6-chloro-3-pyridinyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazole
CID 10214985
2-(4-bromophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole;hydrochloride
CID 67281212
4-[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazol-2-yl]aniline
CID 10214942
2-(4-chlorophenyl)-5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-oxadiazole
CID 10040739
4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057819
4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65331224
2-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116807771
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
(3S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine
CID 59028714
2-(1,4-diazabicyclo[3.2.1]octan-4-yl)pyrimidin-5-amine
CID 67159569
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
2-fluoro-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116807492

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 10214797) is 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(N3CCN4CCC3CC4)no2)cc1.
What is the InChIKey of 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IPLWXPOWUQVSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c16-12-3-1-11(2-4-12)14-17-15(18-21-14)20-10-9-19-7-5-13(20)6-8-19/h1-4,13H,5-10,16H2.
What are the key properties of 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 285.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 10214797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).