[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone

C16H24N4OS — CID 72923391

IUPAC[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCSCCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2
InChIInChI=1S/C16H24N4OS/c1-22-8-2-7-19-10-13-3-4-14(19)12-20(11-13)16(21)15-9-17-5-6-18-15/h5-6,9,13-14H,2-4,7-8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyKBNUTSNKCVUIJK-ZIAGYGMSSA-N
MW320.46 g/mol
LogP1.77
Rot. Bonds5

About [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone

[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone (PubChem CID 72923391) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
PubChem CID72923391
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCSCCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2
InChIInChI=1S/C16H24N4OS/c1-22-8-2-7-19-10-13-3-4-14(19)12-20(11-13)16(21)15-9-17-5-6-18-15/h5-6,9,13-14H,2-4,7-8,10-12H2,1H3/t13-,14-/m1/s1
InChIKeyKBNUTSNKCVUIJK-ZIAGYGMSSA-N
XLogP1.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.77
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

[(1S,5S)-6-(2-methyl-2-morpholin-4-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 133117872
2-(cyclopropylmethylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72859268
1-(1-methylpyrrol-2-yl)-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethane-1,2-dione
CID 72854883
[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 133120309
pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119100
[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72876743
1-[3-oxo-3-[(1R,5S)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]pyrrolidin-2-one
CID 133114277
1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72861213
[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133132692
2-(4-fluorophenyl)-1-[3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 156606227
[(1S,5R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72918185
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72859691

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone (CID 72923391) is [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone is CSCCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2.
What is the InChIKey of [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
The InChIKey is KBNUTSNKCVUIJK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-22-8-2-7-19-10-13-3-4-14(19)12-20(11-13)16(21)15-9-17-5-6-18-15/h5-6,9,13-14H,2-4,7-8,10-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone has a molecular weight of 320.46 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 72923391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).