3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione

C11H14N2O2S — CID 64968470

IUPAC3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2CC(=O)NC(C)C2=O)s1
InChIInChI=1S/C11H14N2O2S/c1-7-3-4-9(16-7)5-13-6-10(14)12-8(2)11(13)15/h3-4,8H,5-6H2,1-2H3,(H,12,14)
InChIKeyODGWGQFIKULIJF-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.90
Rot. Bonds2

About 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione

3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione (PubChem CID 64968470) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
PubChem CID64968470
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2CC(=O)NC(C)C2=O)s1
InChIInChI=1S/C11H14N2O2S/c1-7-3-4-9(16-7)5-13-6-10(14)12-8(2)11(13)15/h3-4,8H,5-6H2,1-2H3,(H,12,14)
InChIKeyODGWGQFIKULIJF-UHFFFAOYSA-N
XLogP0.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione (CID 64968470) is 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione is Cc1ccc(CN2CC(=O)NC(C)C2=O)s1.
What is the InChIKey of 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
The InChIKey is ODGWGQFIKULIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-7-3-4-9(16-7)5-13-6-10(14)12-8(2)11(13)15/h3-4,8H,5-6H2,1-2H3,(H,12,14).
What are the key properties of 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione?
3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione has a molecular weight of 238.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-methylthiophen-2-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64968470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).