3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione

C12H16N2O2S — CID 66068855

IUPAC3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione
SMILESCC1(C)NCC(=O)N(CCc2ccsc2)C1=O
InChIInChI=1S/C12H16N2O2S/c1-12(2)11(16)14(10(15)7-13-12)5-3-9-4-6-17-8-9/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyNKQPVBUQBPXTBA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.03
Rot. Bonds3

About 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione

3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione (PubChem CID 66068855) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione
PubChem CID66068855
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione
SMILESCC1(C)NCC(=O)N(CCc2ccsc2)C1=O
InChIInChI=1S/C12H16N2O2S/c1-12(2)11(16)14(10(15)7-13-12)5-3-9-4-6-17-8-9/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyNKQPVBUQBPXTBA-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione (CID 66068855) is 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione is CC1(C)NCC(=O)N(CCc2ccsc2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione?
The InChIKey is NKQPVBUQBPXTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2)11(16)14(10(15)7-13-12)5-3-9-4-6-17-8-9/h4,6,8,13H,3,5,7H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione?
3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione has a molecular weight of 252.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,6-dione is sourced from PubChem (CID 66068855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).