3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione

C12H16N2O2S — CID 66355639

IUPAC3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2ccsc2)C1=O
InChIInChI=1S/C12H16N2O2S/c1-3-8(2)11-12(16)14(6-10(15)13-11)9-4-5-17-7-9/h4-5,7-8,11H,3,6H2,1-2H3,(H,13,15)
InChIKeyUBODQLOWEXZTRG-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.63
Rot. Bonds3

About 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione

3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione (PubChem CID 66355639) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
PubChem CID66355639
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2ccsc2)C1=O
InChIInChI=1S/C12H16N2O2S/c1-3-8(2)11-12(16)14(6-10(15)13-11)9-4-5-17-7-9/h4-5,7-8,11H,3,6H2,1-2H3,(H,13,15)
InChIKeyUBODQLOWEXZTRG-UHFFFAOYSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione (CID 66355639) is 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione is CCC(C)C1NC(=O)CN(c2ccsc2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione?
The InChIKey is UBODQLOWEXZTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-3-8(2)11-12(16)14(6-10(15)13-11)9-4-5-17-7-9/h4-5,7-8,11H,3,6H2,1-2H3,(H,13,15).
What are the key properties of 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione?
3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione has a molecular weight of 252.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 66355639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).