4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione

C9H11N3O2S — CID 63824117

IUPAC4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione
SMILESO=C1CN(CCc2cscn2)CC(=O)N1
InChIInChI=1S/C9H11N3O2S/c13-8-3-12(4-9(14)11-8)2-1-7-5-15-6-10-7/h5-6H,1-4H2,(H,11,13,14)
InChIKeyWBLUJWPALCALOD-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.36
Rot. Bonds3

About 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione

4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione (PubChem CID 63824117) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione
PubChem CID63824117
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione
SMILESO=C1CN(CCc2cscn2)CC(=O)N1
InChIInChI=1S/C9H11N3O2S/c13-8-3-12(4-9(14)11-8)2-1-7-5-15-6-10-7/h5-6H,1-4H2,(H,11,13,14)
InChIKeyWBLUJWPALCALOD-UHFFFAOYSA-N
XLogP-0.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione (CID 63824117) is 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione is O=C1CN(CCc2cscn2)CC(=O)N1.
What is the InChIKey of 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione?
The InChIKey is WBLUJWPALCALOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c13-8-3-12(4-9(14)11-8)2-1-7-5-15-6-10-7/h5-6H,1-4H2,(H,11,13,14).
What are the key properties of 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione?
4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione has a molecular weight of 225.27 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-4-yl)ethyl]piperazine-2,6-dione is sourced from PubChem (CID 63824117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).