3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole

C21H27N3O3 — CID 70385342

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
SMILESc1ccc(C(OC2CCCCO2)c2nc(C3CN4CCC3CC4)no2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-6-16(7-3-1)19(26-18-8-4-5-13-25-18)21-22-20(23-27-21)17-14-24-11-9-15(17)10-12-24/h1-3,6-7,15,17-19H,4-5,8-14H2
InChIKeyOOTBWMDCSZCRES-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.51
Rot. Bonds5

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole

3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole (PubChem CID 70385342) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
PubChem CID70385342
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
SMILESc1ccc(C(OC2CCCCO2)c2nc(C3CN4CCC3CC4)no2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-6-16(7-3-1)19(26-18-8-4-5-13-25-18)21-22-20(23-27-21)17-14-24-11-9-15(17)10-12-24/h1-3,6-7,15,17-19H,4-5,8-14H2
InChIKeyOOTBWMDCSZCRES-UHFFFAOYSA-N
XLogP3.51
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-(1-azabicyclo[2.2.2]octan-3-yl)-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
CID 14685550
3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
CID 125377285
5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole
CID 129386091
(1R,2R)-2-(oxan-2-yloxy)-1,2-diphenylethanol
CID 71209539
5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-thiadiazole
CID 70294004
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-cyclopropyl-1,2,4-oxadiazole;hydrochloride
CID 70384934
3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 129319621
3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125383825
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
5-[ethoxy(phenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958661
2-(3-phenylhept-6-ynoxy)oxane
CID 10683626

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole (CID 70385342) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole is c1ccc(C(OC2CCCCO2)c2nc(C3CN4CCC3CC4)no2)cc1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is OOTBWMDCSZCRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-6-16(7-3-1)19(26-18-8-4-5-13-25-18)21-22-20(23-27-21)17-14-24-11-9-15(17)10-12-24/h1-3,6-7,15,17-19H,4-5,8-14H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 369.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 70385342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).