1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione

C13H17ClN2O2S — CID 64964820

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)CN(C(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H17ClN2O2S/c1-4-13(3)12(18)16(7-11(17)15-13)8(2)9-5-6-10(14)19-9/h5-6,8H,4,7H2,1-3H3,(H,15,17)
InChIKeyXSMJCOHOQJIILI-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.59
Rot. Bonds3

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione (PubChem CID 64964820) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione
PubChem CID64964820
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)CN(C(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H17ClN2O2S/c1-4-13(3)12(18)16(7-11(17)15-13)8(2)9-5-6-10(14)19-9/h5-6,8H,4,7H2,1-3H3,(H,15,17)
InChIKeyXSMJCOHOQJIILI-UHFFFAOYSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione (CID 64964820) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione is CCC1(C)NC(=O)CN(C(C)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione?
The InChIKey is XSMJCOHOQJIILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-4-13(3)12(18)16(7-11(17)15-13)8(2)9-5-6-10(14)19-9/h5-6,8H,4,7H2,1-3H3,(H,15,17).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione has a molecular weight of 300.81 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64964820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).