3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one

C21H28N4OS — CID 24969544

IUPAC3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one
SMILESCSCCn1ccnc(N2CCN(C/C(C)=C/c3ccccc3)CC2)c1=O
InChIInChI=1S/C21H28N4OS/c1-18(16-19-6-4-3-5-7-19)17-23-10-12-24(13-11-23)20-21(26)25(9-8-22-20)14-15-27-2/h3-9,16H,10-15,17H2,1-2H3/b18-16+
InChIKeyLBFKUVQVXCBYKH-FBMGVBCBSA-N
MW384.55 g/mol
LogP2.83
Rot. Bonds7

About 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one

3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one (PubChem CID 24969544) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one
PubChem CID24969544
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one
SMILESCSCCn1ccnc(N2CCN(C/C(C)=C/c3ccccc3)CC2)c1=O
InChIInChI=1S/C21H28N4OS/c1-18(16-19-6-4-3-5-7-19)17-23-10-12-24(13-11-23)20-21(26)25(9-8-22-20)14-15-27-2/h3-9,16H,10-15,17H2,1-2H3/b18-16+
InChIKeyLBFKUVQVXCBYKH-FBMGVBCBSA-N
XLogP2.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one?
The IUPAC name of 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one (CID 24969544) is 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one.
What is the SMILES notation for 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one?
The canonical SMILES for 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one is CSCCn1ccnc(N2CCN(C/C(C)=C/c3ccccc3)CC2)c1=O.
What is the InChIKey of 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one?
The InChIKey is LBFKUVQVXCBYKH-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-18(16-19-6-4-3-5-7-19)17-23-10-12-24(13-11-23)20-21(26)25(9-8-22-20)14-15-27-2/h3-9,16H,10-15,17H2,1-2H3/b18-16+.
What are the key properties of 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one?
3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one has a molecular weight of 384.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-1-(2-methylsulfanylethyl)pyrazin-2-one is sourced from PubChem (CID 24969544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).