3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole

C15H25N3O2S — CID 10686503

IUPAC3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C15H25N3O2S/c1-2-3-4-5-10-19-14-15(17-21-16-14)20-13-11-18-8-6-12(13)7-9-18/h12-13H,2-11H2,1H3/t13-/m1/s1
InChIKeyAZVUMUFNNDXLDJ-CYBMUJFWSA-N
MW311.45 g/mol
LogP2.97
Rot. Bonds8

About 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole (PubChem CID 10686503) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
PubChem CID10686503
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C15H25N3O2S/c1-2-3-4-5-10-19-14-15(17-21-16-14)20-13-11-18-8-6-12(13)7-9-18/h12-13H,2-11H2,1H3/t13-/m1/s1
InChIKeyAZVUMUFNNDXLDJ-CYBMUJFWSA-N
XLogP2.97
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane
CID 24833899
3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
CID 22401385
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole
CID 44547194
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 70194916
3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole
CID 70300002
3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
CID 19600360
3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
CID 19417671
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexan-2-yloxy-1,2,5-thiadiazole
CID 19784326
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
CID 44546721

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole?
The IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole (CID 10686503) is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole is CCCCCCOc1nsnc1O[C@@H]1CN2CCC1CC2.
What is the InChIKey of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole?
The InChIKey is AZVUMUFNNDXLDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-2-3-4-5-10-19-14-15(17-21-16-14)20-13-11-18-8-6-12(13)7-9-18/h12-13H,2-11H2,1H3/t13-/m1/s1.
What are the key properties of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole?
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole has a molecular weight of 311.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole is sourced from PubChem (CID 10686503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).