3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione

C12H19N5O2S — CID 66067235

IUPAC3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione
SMILESCCCNc1snnc1CN1CC(=O)NC(=O)C1CC
InChIInChI=1S/C12H19N5O2S/c1-3-5-13-12-8(15-16-20-12)6-17-7-10(18)14-11(19)9(17)4-2/h9,13H,3-7H2,1-2H3,(H,14,18,19)
InChIKeyLSSCVOHWWFHIES-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.60
Rot. Bonds6

About 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione

3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione (PubChem CID 66067235) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione
PubChem CID66067235
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione
SMILESCCCNc1snnc1CN1CC(=O)NC(=O)C1CC
InChIInChI=1S/C12H19N5O2S/c1-3-5-13-12-8(15-16-20-12)6-17-7-10(18)14-11(19)9(17)4-2/h9,13H,3-7H2,1-2H3,(H,14,18,19)
InChIKeyLSSCVOHWWFHIES-UHFFFAOYSA-N
XLogP0.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-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 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione (CID 66067235) is 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione is CCCNc1snnc1CN1CC(=O)NC(=O)C1CC.
What is the InChIKey of 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione?
The InChIKey is LSSCVOHWWFHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-3-5-13-12-8(15-16-20-12)6-17-7-10(18)14-11(19)9(17)4-2/h9,13H,3-7H2,1-2H3,(H,14,18,19).
What are the key properties of 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione?
3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione has a molecular weight of 297.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[5-(propylamino)thiadiazol-4-yl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66067235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).