2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

C21H23N5O2S — CID 99993927

IUPAC2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C21H23N5O2S/c27-20(15-29-14-16-5-2-1-3-6-16)26-10-4-7-17(13-26)11-19-24-21(25-28-19)18-12-22-8-9-23-18/h1-3,5-6,8-9,12,17H,4,7,10-11,13-15H2/t17-/m1/s1
InChIKeyCVRWPHFPGXSRAY-QGZVFWFLSA-N
MW409.52 g/mol
LogP3.24
Rot. Bonds7

About 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 99993927) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID99993927
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1
InChIInChI=1S/C21H23N5O2S/c27-20(15-29-14-16-5-2-1-3-6-16)26-10-4-7-17(13-26)11-19-24-21(25-28-19)18-12-22-8-9-23-18/h1-3,5-6,8-9,12,17H,4,7,10-11,13-15H2/t17-/m1/s1
InChIKeyCVRWPHFPGXSRAY-QGZVFWFLSA-N
XLogP3.24
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 99993927) is 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is CVRWPHFPGXSRAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20(15-29-14-16-5-2-1-3-6-16)26-10-4-7-17(13-26)11-19-24-21(25-28-19)18-12-22-8-9-23-18/h1-3,5-6,8-9,12,17H,4,7,10-11,13-15H2/t17-/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 409.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99993927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).