1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione

C13H22N2O4S — CID 64960905

IUPAC1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)CN(C2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C13H22N2O4S/c1-9(2)7-11-13(17)15(8-12(16)14-11)10-3-5-20(18,19)6-4-10/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyKASJQVRSTWABPG-UHFFFAOYSA-N
MW302.40 g/mol
LogP-0.06
Rot. Bonds3

About 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione

1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 64960905) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID64960905
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)CC1NC(=O)CN(C2CCS(=O)(=O)CC2)C1=O
InChIInChI=1S/C13H22N2O4S/c1-9(2)7-11-13(17)15(8-12(16)14-11)10-3-5-20(18,19)6-4-10/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyKASJQVRSTWABPG-UHFFFAOYSA-N
XLogP-0.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
1-(4,4-dimethylcyclohexyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64972851
1-(3-methoxycyclohexyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64879586
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
3-(1,1-dioxothian-4-yl)-5-methyl-2-(2-methylpropyl)imidazolidin-4-one
CID 83243465
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957144
1-(2,3-dimethylcyclohexyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64959091
1-cycloheptyl-3-ethylpiperazine-2,5-dione
CID 64960288
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666
1-(1-cyclopropylethyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960795
1-(3-methyl-2-propan-2-ylbutyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 102908614

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione (CID 64960905) is 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione is CC(C)CC1NC(=O)CN(C2CCS(=O)(=O)CC2)C1=O.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is KASJQVRSTWABPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(2)7-11-13(17)15(8-12(16)14-11)10-3-5-20(18,19)6-4-10/h9-11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione?
1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 302.40 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 64960905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).