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

C19H29N3O5S — CID 70199408

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
SMILESCCCCCCOc1nsnc1C1CN2CCC1CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H25N3OS.C4H4O4/c1-2-3-4-5-10-19-15-14(16-20-17-15)13-11-18-8-6-12(13)7-9-18;5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBXONEOKXOIEICL-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.02
Rot. Bonds9

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

3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid (PubChem CID 70199408) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
PubChem CID70199408
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid
SMILESCCCCCCOc1nsnc1C1CN2CCC1CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H25N3OS.C4H4O4/c1-2-3-4-5-10-19-15-14(16-20-17-15)13-11-18-8-6-12(13)7-9-18;5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBXONEOKXOIEICL-UHFFFAOYSA-N
XLogP3.02
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[[(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-[2-[2-[2-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,5-thiadiazole
CID 44546721
3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole;oxalic acid
CID 67770196
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-phenoxyphenyl)methoxy]-1,2,5-thiadiazole
CID 10178691
3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
CID 19804288
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-hexylsulfanyl-1,2,5-thiadiazole
CID 10758615
but-2-enedioic acid;undecane
CID 157202832
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]hexadecanamide
CID 19797365
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid (CID 70199408) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid is CCCCCCOc1nsnc1C1CN2CCC1CC2.O=C(O)C=CC(=O)O.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid?
The InChIKey is BXONEOKXOIEICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS.C4H4O4/c1-2-3-4-5-10-19-15-14(16-20-17-15)13-11-18-8-6-12(13)7-9-18;5-3(6)1-2-4(7)8/h12-13H,2-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid?
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid has a molecular weight of 411.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-hexoxy-1,2,5-thiadiazole;but-2-enedioic acid is sourced from PubChem (CID 70199408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).