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

C21H37N3O2S — CID 22401385

IUPAC3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1C1C2CCN(CC2)C1OCCCCCC
InChIInChI=1S/C21H37N3O2S/c1-3-5-7-9-15-25-20-19(22-27-23-20)18-17-11-13-24(14-12-17)21(18)26-16-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3
InChIKeyLWJVZAATVOQTMV-UHFFFAOYSA-N
MW395.61 g/mol
LogP5.23
Rot. Bonds13

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

3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole (PubChem CID 22401385) has the molecular formula C21H37N3O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
PubChem CID22401385
Molecular FormulaC21H37N3O2S
Molecular Weight395.61 g/mol
Exact Mass395.26
IUPAC Name3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1C1C2CCN(CC2)C1OCCCCCC
InChIInChI=1S/C21H37N3O2S/c1-3-5-7-9-15-25-20-19(22-27-23-20)18-17-11-13-24(14-12-17)21(18)26-16-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3
InChIKeyLWJVZAATVOQTMV-UHFFFAOYSA-N
XLogP5.23
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.61
LogP ≤ 55.23
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-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid
CID 67770196
3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
CID 19417671
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
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-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
CID 19804288
3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
CID 10827730
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
heptoxycyclopropane
CID 54099544
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
8-hexoxy-[1,2,4]triazolo[4,3-a]pyrazine
CID 125496106

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole (CID 22401385) is 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole is CCCCCCOc1nsnc1C1C2CCN(CC2)C1OCCCCCC.
What is the InChIKey of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole?
The InChIKey is LWJVZAATVOQTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2S/c1-3-5-7-9-15-25-20-19(22-27-23-20)18-17-11-13-24(14-12-17)21(18)26-16-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3.
What are the key properties of 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole?
3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole has a molecular weight of 395.61 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 22401385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).