4-(2-benzylsulfanylacetyl)piperazine-2,6-dione

C13H14N2O3S — CID 66082954

IUPAC4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)CSCc2ccccc2)CC(=O)N1
InChIInChI=1S/C13H14N2O3S/c16-11-6-15(7-12(17)14-11)13(18)9-19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16,17)
InChIKeyRJZNFZLSQPDRKE-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.40
Rot. Bonds4

About 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione

4-(2-benzylsulfanylacetyl)piperazine-2,6-dione (PubChem CID 66082954) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
PubChem CID66082954
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)CSCc2ccccc2)CC(=O)N1
InChIInChI=1S/C13H14N2O3S/c16-11-6-15(7-12(17)14-11)13(18)9-19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16,17)
InChIKeyRJZNFZLSQPDRKE-UHFFFAOYSA-N
XLogP0.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739
2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 121190905
4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
CID 66068319
4-(2-anilinoacetyl)piperazine-2,6-dione
CID 66084598
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
3-[1-(2-benzylsulfanylacetyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121017227
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9390348
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
4-[2-(3-hydroxyphenyl)acetyl]piperazine-2,6-dione
CID 66085297
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
The IUPAC name of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione (CID 66082954) is 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione is O=C1CN(C(=O)CSCc2ccccc2)CC(=O)N1.
What is the InChIKey of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
The InChIKey is RJZNFZLSQPDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-11-6-15(7-12(17)14-11)13(18)9-19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16,17).
What are the key properties of 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione?
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione has a molecular weight of 278.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylacetyl)piperazine-2,6-dione is sourced from PubChem (CID 66082954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).