2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide

C18H22N4OS — CID 84589696

IUPAC2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide
SMILESNC(=O)CC1CCCN(c2cncc(SCc3ccccc3)n2)C1
InChIInChI=1S/C18H22N4OS/c19-16(23)9-15-7-4-8-22(12-15)17-10-20-11-18(21-17)24-13-14-5-2-1-3-6-14/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H2,19,23)
InChIKeyCVZYWZDTAFOMGL-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.86
Rot. Bonds6

About 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide

2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide (PubChem CID 84589696) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide
PubChem CID84589696
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide
SMILESNC(=O)CC1CCCN(c2cncc(SCc3ccccc3)n2)C1
InChIInChI=1S/C18H22N4OS/c19-16(23)9-15-7-4-8-22(12-15)17-10-20-11-18(21-17)24-13-14-5-2-1-3-6-14/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H2,19,23)
InChIKeyCVZYWZDTAFOMGL-UHFFFAOYSA-N
XLogP2.86
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide (CID 84589696) is 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide is NC(=O)CC1CCCN(c2cncc(SCc3ccccc3)n2)C1.
What is the InChIKey of 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide?
The InChIKey is CVZYWZDTAFOMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c19-16(23)9-15-7-4-8-22(12-15)17-10-20-11-18(21-17)24-13-14-5-2-1-3-6-14/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H2,19,23).
What are the key properties of 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide?
2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide has a molecular weight of 342.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 84589696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).