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

C14H23N3OS — CID 79608814

IUPAC5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc(CC2CC3CCC(C2)N3)n1
InChIInChI=1S/C14H23N3OS/c1-2-5-19-9-13-16-14(18-17-13)8-10-6-11-3-4-12(7-10)15-11/h10-12,15H,2-9H2,1H3
InChIKeyHQIXDSLAJIWCJX-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.79
Rot. Bonds6

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

5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 79608814) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID79608814
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc(CC2CC3CCC(C2)N3)n1
InChIInChI=1S/C14H23N3OS/c1-2-5-19-9-13-16-14(18-17-13)8-10-6-11-3-4-12(7-10)15-11/h10-12,15H,2-9H2,1H3
InChIKeyHQIXDSLAJIWCJX-UHFFFAOYSA-N
XLogP2.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.79
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

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-cyclopropyl-1,2,4-oxadiazole
CID 79608659
N-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129866
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 119947681
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-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-pyrrolidin-1-yl-1,2,4-oxadiazole
CID 116806534
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65129615
2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65134879
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-phenyl-1,2,4-oxadiazole
CID 79609378
5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65129672
3-(ethylsulfanylmethyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 65130998

Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (CID 79608814) is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is CCCSCc1noc(CC2CC3CCC(C2)N3)n1.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is HQIXDSLAJIWCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-5-19-9-13-16-14(18-17-13)8-10-6-11-3-4-12(7-10)15-11/h10-12,15H,2-9H2,1H3.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 281.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79608814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).