3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole

C12H19N3O2S — CID 70300002

IUPAC3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1OC1CC2CC1CN2
InChIInChI=1S/C12H19N3O2S/c1-2-3-4-16-11-12(15-18-14-11)17-10-6-9-5-8(10)7-13-9/h8-10,13H,2-7H2,1H3
InChIKeyVAWLABXCASOQSN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.85
Rot. Bonds6

About 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole

3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole (PubChem CID 70300002) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole
PubChem CID70300002
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1OC1CC2CC1CN2
InChIInChI=1S/C12H19N3O2S/c1-2-3-4-16-11-12(15-18-14-11)17-10-6-9-5-8(10)7-13-9/h8-10,13H,2-7H2,1H3
InChIKeyVAWLABXCASOQSN-UHFFFAOYSA-N
XLogP1.85
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
CID 57281502
5-butyl-2-azabicyclo[2.2.1]heptane
CID 69403972
3-chloro-4-pentoxy-1,2,5-thiadiazole
CID 10703512
3-hexoxy-4-(1,2,3,4-tetrahydropyridin-2-yl)-1,2,5-thiadiazole
CID 19417671
3-butylsulfanyl-4-pyrrolidin-3-yloxy-1,2,5-thiadiazole
CID 19600352
3-(3-cyclobutylpropoxy)-4-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)-1,2,5-thiadiazole
CID 54376367
3-hexoxy-4-(2-hexoxy-1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazole
CID 22401385
3-butoxy-1,2-benzothiazole
CID 591887
3-propoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949481
3-heptoxy-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,5-thiadiazole;2,2,2-trifluoroacetic acid
CID 19804288
3-hexoxy-4-(2-methyl-3-pyridinyl)-1,2,5-thiadiazole
CID 175403000
(2S)-2-(3-butoxyphenyl)aziridine
CID 55262562

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole (CID 70300002) is 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole is CCCCOc1nsnc1OC1CC2CC1CN2.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole?
The InChIKey is VAWLABXCASOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-3-4-16-11-12(15-18-14-11)17-10-6-9-5-8(10)7-13-9/h8-10,13H,2-7H2,1H3.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole?
3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole has a molecular weight of 269.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-5-yloxy)-4-butoxy-1,2,5-thiadiazole is sourced from PubChem (CID 70300002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).