ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate

C13H14N4O2S — CID 14581394

IUPACethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate
SMILESC=COC(=O)N1CCN(c2cccc3nsnc23)CC1
InChIInChI=1S/C13H14N4O2S/c1-2-19-13(18)17-8-6-16(7-9-17)11-5-3-4-10-12(11)15-20-14-10/h2-5H,1,6-9H2
InChIKeyQOYUUAUHYUIMDO-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.09
Rot. Bonds2

About ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate

ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate (PubChem CID 14581394) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate
PubChem CID14581394
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Nameethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate
SMILESC=COC(=O)N1CCN(c2cccc3nsnc23)CC1
InChIInChI=1S/C13H14N4O2S/c1-2-19-13(18)17-8-6-16(7-9-17)11-5-3-4-10-12(11)15-20-14-10/h2-5H,1,6-9H2
InChIKeyQOYUUAUHYUIMDO-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate 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 ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate (CID 14581394) is ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate is C=COC(=O)N1CCN(c2cccc3nsnc23)CC1.
What is the InChIKey of ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate?
The InChIKey is QOYUUAUHYUIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-19-13(18)17-8-6-16(7-9-17)11-5-3-4-10-12(11)15-20-14-10/h2-5H,1,6-9H2.
What are the key properties of ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate?
ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate has a molecular weight of 290.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-(2,1,3-benzothiadiazol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 14581394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).