(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane

C16H25N3OS — CID 24833899

IUPAC(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane
SMILESCCCCCCSc1nccnc1O[C@H]1CN2CC[C@@H]1C2
InChIInChI=1S/C16H25N3OS/c1-2-3-4-5-10-21-16-15(17-7-8-18-16)20-14-12-19-9-6-13(14)11-19/h7-8,13-14H,2-6,9-12H2,1H3/t13-,14+/m1/s1
InChIKeyCBUABSHDAKLYKZ-KGLIPLIRSA-N
MW307.46 g/mol
LogP3.23
Rot. Bonds8

About (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane

(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane (PubChem CID 24833899) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane
PubChem CID24833899
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane
SMILESCCCCCCSc1nccnc1O[C@H]1CN2CC[C@@H]1C2
InChIInChI=1S/C16H25N3OS/c1-2-3-4-5-10-21-16-15(17-7-8-18-16)20-14-12-19-9-6-13(14)11-19/h7-8,13-14H,2-6,9-12H2,1H3/t13-,14+/m1/s1
InChIKeyCBUABSHDAKLYKZ-KGLIPLIRSA-N
XLogP3.23
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexoxy-1,2,5-thiadiazole
CID 10686503
4-(1-azabicyclo[2.2.1]heptan-3-yloxy)-1-methylimidazo[4,5-c]pyridine
CID 19694172
3-decylsulfanylpyrazin-2-amine
CID 106678948
3-octylsulfanylpyrazin-2-amine
CID 106678549
3-(1-azabicyclo[2.2.2]octan-3-ylmethoxy)-4-butylsulfanyl-1,2,5-thiadiazole
CID 19600360
3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol
CID 10357064
3-[(5S,6S)-1-azabicyclo[3.2.1]octan-6-yl]-4-pentylsulfanyl-1,2,5-thiadiazole
CID 100925167
3-(1-azabicyclo[2.2.1]heptan-3-yloxy)-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
CID 70194916
2-hexylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine;hydrochloride
CID 19800167
3-pentylsulfanylpyrazine-2-carbonitrile
CID 103912485
2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine
CID 67853335

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane (CID 24833899) is (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane is CCCCCCSc1nccnc1O[C@H]1CN2CC[C@@H]1C2.
What is the InChIKey of (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane?
The InChIKey is CBUABSHDAKLYKZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-3-4-5-10-21-16-15(17-7-8-18-16)20-14-12-19-9-6-13(14)11-19/h7-8,13-14H,2-6,9-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane?
(3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane has a molecular weight of 307.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3-hexylsulfanylpyrazin-2-yl)oxy-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 24833899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).