3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione

C14H16N2O3S — CID 66061399

IUPAC3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione
SMILESCSc1ccc(C(=O)CN2CC(=O)NC(=O)C2C)cc1
InChIInChI=1S/C14H16N2O3S/c1-9-14(19)15-13(18)8-16(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,18,19)
InChIKeyDQSVIVLUDVRDGE-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.94
Rot. Bonds4

About 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione

3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione (PubChem CID 66061399) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione
PubChem CID66061399
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione
SMILESCSc1ccc(C(=O)CN2CC(=O)NC(=O)C2C)cc1
InChIInChI=1S/C14H16N2O3S/c1-9-14(19)15-13(18)8-16(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,18,19)
InChIKeyDQSVIVLUDVRDGE-UHFFFAOYSA-N
XLogP0.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061810
4-[3-(4-fluorophenyl)-3-oxopropyl]-3-methylpiperazine-2,6-dione
CID 66062553
4-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66062364
3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
CID 116691840
3-methyl-4-(3-methyl-2-oxobutyl)piperazine-2,6-dione
CID 79395845
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061590
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
3,3-dimethyl-1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 65301818
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperidine-2-carboxamide
CID 60680989
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
4-[(5-acetyl-2-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66062368
3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione (CID 66061399) is 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione is CSc1ccc(C(=O)CN2CC(=O)NC(=O)C2C)cc1.
What is the InChIKey of 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione?
The InChIKey is DQSVIVLUDVRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-14(19)15-13(18)8-16(9)7-12(17)10-3-5-11(20-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,15,18,19).
What are the key properties of 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione?
3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione has a molecular weight of 292.36 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione is sourced from PubChem (CID 66061399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).