3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole

C15H17N3OS — CID 10334263

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole
SMILESc1ccc(-c2nc(OC3CN4CCC3CC4)ns2)cc1
InChIInChI=1S/C15H17N3OS/c1-2-4-12(5-3-1)14-16-15(17-20-14)19-13-10-18-8-6-11(13)7-9-18/h1-5,11,13H,6-10H2
InChIKeyNMFVGYWXADHCBK-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.68
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole

3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole (PubChem CID 10334263) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole
PubChem CID10334263
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole
SMILESc1ccc(-c2nc(OC3CN4CCC3CC4)ns2)cc1
InChIInChI=1S/C15H17N3OS/c1-2-4-12(5-3-1)14-16-15(17-20-14)19-13-10-18-8-6-11(13)7-9-18/h1-5,11,13H,6-10H2
InChIKeyNMFVGYWXADHCBK-UHFFFAOYSA-N
XLogP2.68
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-phenylpyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
CID 68810173
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 11500479
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylbenzimidazole
CID 177372527
(3R)-3-[6-(2-phenylethynyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 24776034
(3R)-3-[5-(3-chlorophenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
CID 68810032
(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
CID 68811155
3-(5-fluoropyrimidin-2-yl)oxy-1-azabicyclo[2.2.2]octane
CID 126953876
2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
CID 91565469
(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
CID 100974214
(3R)-3-pyridazin-3-yloxy-1-azabicyclo[2.2.2]octane
CID 141162884
(3R)-3-[(6-naphthalen-2-yl-3-pyridinyl)oxy]-1-azabicyclo[2.2.2]octane
CID 68809563

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole (CID 10334263) is 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole is c1ccc(-c2nc(OC3CN4CCC3CC4)ns2)cc1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole?
The InChIKey is NMFVGYWXADHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-4-12(5-3-1)14-16-15(17-20-14)19-13-10-18-8-6-11(13)7-9-18/h1-5,11,13H,6-10H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole?
3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole has a molecular weight of 287.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 10334263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).