3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

C9H15N3O2S — CID 65267840

IUPAC3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCCN(c1nc(C)ns1)C(C)CC(=O)O
InChIInChI=1S/C9H15N3O2S/c1-4-12(6(2)5-8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyAIPLVYDJBAXZAD-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.54
Rot. Bonds5

About 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (PubChem CID 65267840) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
PubChem CID65267840
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCCN(c1nc(C)ns1)C(C)CC(=O)O
InChIInChI=1S/C9H15N3O2S/c1-4-12(6(2)5-8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyAIPLVYDJBAXZAD-UHFFFAOYSA-N
XLogP1.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid 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-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (CID 65267840) is 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is CCN(c1nc(C)ns1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The InChIKey is AIPLVYDJBAXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-4-12(6(2)5-8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 65267840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).