3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one

C18H22N4OS — CID 133389706

IUPAC3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(Nc2cncc(SCc3ccccc3)n2)C1=O
InChIInChI=1S/C18H22N4OS/c1-13(2)22-9-8-15(18(22)23)20-16-10-19-11-17(21-16)24-12-14-6-4-3-5-7-14/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyXQQLOCIZJYUMRB-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.19
Rot. Bonds6

About 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one

3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 133389706) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one
PubChem CID133389706
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(Nc2cncc(SCc3ccccc3)n2)C1=O
InChIInChI=1S/C18H22N4OS/c1-13(2)22-9-8-15(18(22)23)20-16-10-19-11-17(21-16)24-12-14-6-4-3-5-7-14/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyXQQLOCIZJYUMRB-UHFFFAOYSA-N
XLogP3.19
TPSA58.12 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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one (CID 133389706) is 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CCC(Nc2cncc(SCc3ccccc3)n2)C1=O.
What is the InChIKey of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is XQQLOCIZJYUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13(2)22-9-8-15(18(22)23)20-16-10-19-11-17(21-16)24-12-14-6-4-3-5-7-14/h3-7,10-11,13,15H,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one?
3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 342.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzylsulfanylpyrazin-2-yl)amino]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 133389706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).