1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione

C20H28N2O4S — CID 134033971

IUPAC1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C20H28N2O4S/c1-15-3-4-16(2)18(13-15)19(23)5-6-20(24)22-10-8-21(9-11-22)17-7-12-27(25,26)14-17/h3-4,13,17H,5-12,14H2,1-2H3
InChIKeyOAALKPZFMJUZMF-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.60
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione

1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 134033971) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID134033971
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C20H28N2O4S/c1-15-3-4-16(2)18(13-15)19(23)5-6-20(24)22-10-8-21(9-11-22)17-7-12-27(25,26)14-17/h3-4,13,17H,5-12,14H2,1-2H3
InChIKeyOAALKPZFMJUZMF-UHFFFAOYSA-N
XLogP1.60
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
CID 8600282
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]butan-1-one
CID 96557686
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 8857660
1-(2,5-dimethylphenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 134023990
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione (CID 134033971) is 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione is Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is OAALKPZFMJUZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15-3-4-16(2)18(13-15)19(23)5-6-20(24)22-10-8-21(9-11-22)17-7-12-27(25,26)14-17/h3-4,13,17H,5-12,14H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione?
1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 392.52 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 134033971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).