[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone

C16H20N6O3S — CID 72876743

IUPAC[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCn1cc(S(=O)(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)cn1
InChIInChI=1S/C16H20N6O3S/c1-20-11-14(6-19-20)26(24,25)22-9-12-2-3-13(22)10-21(8-12)16(23)15-7-17-4-5-18-15/h4-7,11-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyZLZBRQDAZVYVGP-QWHCGFSZSA-N
MW376.44 g/mol
LogP0.14
Rot. Bonds3

About [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone

[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone (PubChem CID 72876743) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
PubChem CID72876743
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
SMILESCn1cc(S(=O)(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)cn1
InChIInChI=1S/C16H20N6O3S/c1-20-11-14(6-19-20)26(24,25)22-9-12-2-3-13(22)10-21(8-12)16(23)15-7-17-4-5-18-15/h4-7,11-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyZLZBRQDAZVYVGP-QWHCGFSZSA-N
XLogP0.14
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133138684
N,N-dimethyl-2-[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72862214
[(1R,5R)-6-(3-methylsulfanylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72923391
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
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
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,5R)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72918185
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
cyclobutyl-[(1R,5S)-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119861
2-(cyclopropylmethylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72859268
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133126975
[(1S,5S)-6-(2-methyl-2-morpholin-4-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 133117872

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone (CID 72876743) is [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone is Cn1cc(S(=O)(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)cn1.
What is the InChIKey of [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
The InChIKey is ZLZBRQDAZVYVGP-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-20-11-14(6-19-20)26(24,25)22-9-12-2-3-13(22)10-21(8-12)16(23)15-7-17-4-5-18-15/h4-7,11-13H,2-3,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone?
[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone has a molecular weight of 376.44 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 72876743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).