3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile

C14H16N6O3S — CID 100653433

IUPAC3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1
InChIInChI=1S/C14H16N6O3S/c1-19-9-13(18-10-19)24(21,22)20-6-2-3-11(8-20)23-14-12(7-15)16-4-5-17-14/h4-5,9-11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyJQIZCOQIFYOVQU-NSHDSACASA-N
MW348.39 g/mol
LogP0.31
Rot. Bonds4

About 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100653433) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100653433
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1
InChIInChI=1S/C14H16N6O3S/c1-19-9-13(18-10-19)24(21,22)20-6-2-3-11(8-20)23-14-12(7-15)16-4-5-17-14/h4-5,9-11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyJQIZCOQIFYOVQU-NSHDSACASA-N
XLogP0.31
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile (CID 100653433) is 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile is Cn1cnc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c1.
What is the InChIKey of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is JQIZCOQIFYOVQU-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-19-9-13(18-10-19)24(21,22)20-6-2-3-11(8-20)23-14-12(7-15)16-4-5-17-14/h4-5,9-11H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 348.39 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100653433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).