3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione

C13H16N2O3S — CID 162987141

IUPAC3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione
SMILESCSC1(Cc2ccccc2)NC(=O)C(CO)NC1=O
InChIInChI=1S/C13H16N2O3S/c1-19-13(7-9-5-3-2-4-6-9)12(18)14-10(8-16)11(17)15-13/h2-6,10,16H,7-8H2,1H3,(H,14,18)(H,15,17)
InChIKeyOGNOJEQUKKDYNU-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.10
Rot. Bonds4

About 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione

3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione (PubChem CID 162987141) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione
PubChem CID162987141
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione
SMILESCSC1(Cc2ccccc2)NC(=O)C(CO)NC1=O
InChIInChI=1S/C13H16N2O3S/c1-19-13(7-9-5-3-2-4-6-9)12(18)14-10(8-16)11(17)15-13/h2-6,10,16H,7-8H2,1H3,(H,14,18)(H,15,17)
InChIKeyOGNOJEQUKKDYNU-UHFFFAOYSA-N
XLogP-0.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
(6S)-6-benzyl-3-hexyl-3-(hydroxymethyl)piperazine-2,5-dione
CID 102422649
3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
CID 162814841
(5S)-3,3-dibenzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 100949010
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11087822
6-ethyl-3-methyl-3-phenylpiperazine-2,5-dione
CID 64883494
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
CID 139587560
5-benzyl-3,3-difluoro-4-hydroxypyrrolidin-2-one
CID 177460730
(3R)-3-benzyl-3-fluoro-1H-quinoline-2,4-dione
CID 825188
(3R,3aR,6aS)-3-benzyl-6a-hydroxy-3-methyl-3a,4,5,6-tetrahydro-1H-cyclopenta[b]pyrrol-2-one
CID 10014760
(5S)-5-benzyl-2,2,5-trimethylimidazolidin-4-one
CID 59884024

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione?
The IUPAC name of 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione (CID 162987141) is 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione?
The canonical SMILES for 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione is CSC1(Cc2ccccc2)NC(=O)C(CO)NC1=O.
What is the InChIKey of 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione?
The InChIKey is OGNOJEQUKKDYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19-13(7-9-5-3-2-4-6-9)12(18)14-10(8-16)11(17)15-13/h2-6,10,16H,7-8H2,1H3,(H,14,18)(H,15,17).
What are the key properties of 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione?
3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione has a molecular weight of 280.35 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione is sourced from PubChem (CID 162987141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).