3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole

C14H23N3OS2 — CID 19600360

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1OCC1CN2CCC1CC2
InChIInChI=1S/C14H23N3OS2/c1-2-3-8-19-14-13(15-20-16-14)18-10-12-9-17-6-4-11(12)5-7-17/h11-12H,2-10H2,1H3
InChIKeyBXOHRMZNSWPVCB-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.15
Rot. Bonds7

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

3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole (PubChem CID 19600360) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
PubChem CID19600360
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
SMILESCCCCSc1nsnc1OCC1CN2CCC1CC2
InChIInChI=1S/C14H23N3OS2/c1-2-3-8-19-14-13(15-20-16-14)18-10-12-9-17-6-4-11(12)5-7-17/h11-12H,2-10H2,1H3
InChIKeyBXOHRMZNSWPVCB-UHFFFAOYSA-N
XLogP3.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole with MolForge

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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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
3-butylsulfanyl-4-pyrrolidin-3-yloxy-1,2,5-thiadiazole
CID 19600352
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexan-2-yloxy-1,2,5-thiadiazole
CID 19784326
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one
CID 134119627
(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane
CID 24833899
3-butylsulfanyl-4-chloro-1,2,5-thiadiazole
CID 11052875
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-butylsulfanyl-1,2,5-thiadiazole;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 131719928
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[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
CID 70199408
3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
CID 57018133

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole (CID 19600360) is 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole is CCCCSc1nsnc1OCC1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole?
The InChIKey is BXOHRMZNSWPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-2-3-8-19-14-13(15-20-16-14)18-10-12-9-17-6-4-11(12)5-7-17/h11-12H,2-10H2,1H3.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole?
3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole has a molecular weight of 313.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole is sourced from PubChem (CID 19600360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).