N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide

C25H44N4O2 — CID 19797365

IUPACN-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1noc(C2CN3CCC2CC3)n1
InChIInChI=1S/C25H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)26-25-27-24(31-28-25)22-20-29-18-16-21(22)17-19-29/h21-22H,2-20H2,1H3,(H,26,28,30)
InChIKeyNQKQGELCVDFURB-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.30
Rot. Bonds16

About N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide

N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide (PubChem CID 19797365) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide
PubChem CID19797365
Molecular FormulaC25H44N4O2
Molecular Weight432.65 g/mol
Exact Mass432.35
IUPAC NameN-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1noc(C2CN3CCC2CC3)n1
InChIInChI=1S/C25H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)26-25-27-24(31-28-25)22-20-29-18-16-21(22)17-19-29/h21-22H,2-20H2,1H3,(H,26,28,30)
InChIKeyNQKQGELCVDFURB-UHFFFAOYSA-N
XLogP6.30
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid
CID 70383146
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-pentyl-1,2,4-oxadiazole
CID 164773960
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]cyclohexanecarboxamide
CID 19797372
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]formamide;hydrochloride
CID 88506378
N-[4,6-bis(hexanoylamino)-1,3,5-triazin-2-yl]hexanamide
CID 14619504
[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]-(2,2-dimethylpropyl)carbamic acid;hydrochloride
CID 70382592
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-cyclopropyl-1,2,4-oxadiazole;hydrochloride
CID 70384934
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261
N-(5-methyl-1,2,4-oxadiazol-3-yl)butanamide
CID 101166742
N-pyrimidin-2-ylundecanamide
CID 4180610
N-pyrimidin-2-ylnonanamide
CID 4089811
N-pyrimidin-2-yltetradecanamide
CID 4052382

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide?
The IUPAC name of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide (CID 19797365) is N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide.
What is the SMILES notation for N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide?
The canonical SMILES for N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1noc(C2CN3CCC2CC3)n1.
What is the InChIKey of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide?
The InChIKey is NQKQGELCVDFURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(30)26-25-27-24(31-28-25)22-20-29-18-16-21(22)17-19-29/h21-22H,2-20H2,1H3,(H,26,28,30).
What are the key properties of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide?
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide has a molecular weight of 432.65 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide is sourced from PubChem (CID 19797365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).