5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole

C17H20ClN3O — CID 119947681

IUPAC5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole
SMILESClc1ccccc1Cc1noc(CC2CC3CCC(C2)N3)n1
InChIInChI=1S/C17H20ClN3O/c18-15-4-2-1-3-12(15)10-16-20-17(22-21-16)9-11-7-13-5-6-14(8-11)19-13/h1-4,11,13-14,19H,5-10H2
InChIKeyDSYHMTXEPASUGX-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.39
Rot. Bonds4

About 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole

5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 119947681) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID119947681
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole
SMILESClc1ccccc1Cc1noc(CC2CC3CCC(C2)N3)n1
InChIInChI=1S/C17H20ClN3O/c18-15-4-2-1-3-12(15)10-16-20-17(22-21-16)9-11-7-13-5-6-14(8-11)19-13/h1-4,11,13-14,19H,5-10H2
InChIKeyDSYHMTXEPASUGX-UHFFFAOYSA-N
XLogP3.39
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 79609412
3-[(2-chlorophenyl)methyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119947691
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-phenyl-1,2,4-oxadiazole
CID 79609378
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride
CID 119947868
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119947808
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 79608298
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
CID 79608373
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 42189863
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-pyridin-4-yl-1,2,4-oxadiazole;hydrochloride
CID 119947623
3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 96592622
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 79608814

Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole (CID 119947681) is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole is Clc1ccccc1Cc1noc(CC2CC3CCC(C2)N3)n1.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is DSYHMTXEPASUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-15-4-2-1-3-12(15)10-16-20-17(22-21-16)9-11-7-13-5-6-14(8-11)19-13/h1-4,11,13-14,19H,5-10H2.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole?
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 317.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 119947681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).