3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol

C15H23N3OS — CID 10357064

IUPAC3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCSc1nccnc1C1(O)CN2CCC1CC2
InChIInChI=1S/C15H23N3OS/c1-2-3-10-20-14-13(16-6-7-17-14)15(19)11-18-8-4-12(15)5-9-18/h6-7,12,19H,2-5,8-11H2,1H3
InChIKeyCPWGWWRIEKOOLP-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.28
Rot. Bonds5

About 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol

3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 10357064) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID10357064
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCSc1nccnc1C1(O)CN2CCC1CC2
InChIInChI=1S/C15H23N3OS/c1-2-3-10-20-14-13(16-6-7-17-14)15(19)11-18-8-4-12(15)5-9-18/h6-7,12,19H,2-5,8-11H2,1H3
InChIKeyCPWGWWRIEKOOLP-UHFFFAOYSA-N
XLogP2.28
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol (CID 10357064) is 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol is CCCCSc1nccnc1C1(O)CN2CCC1CC2.
What is the InChIKey of 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is CPWGWWRIEKOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-2-3-10-20-14-13(16-6-7-17-14)15(19)11-18-8-4-12(15)5-9-18/h6-7,12,19H,2-5,8-11H2,1H3.
What are the key properties of 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol?
3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 293.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butylsulfanylpyrazin-2-yl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 10357064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).