6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid

C9H15N3O2S — CID 65267481

IUPAC6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
SMILESCc1nsc(NCCCCCC(=O)O)n1
InChIInChI=1S/C9H15N3O2S/c1-7-11-9(15-12-7)10-6-4-2-3-5-8(13)14/h2-6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyAICPDZVCTABPBJ-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.90
Rot. Bonds7

About 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid

6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid (PubChem CID 65267481) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
PubChem CID65267481
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
SMILESCc1nsc(NCCCCCC(=O)O)n1
InChIInChI=1S/C9H15N3O2S/c1-7-11-9(15-12-7)10-6-4-2-3-5-8(13)14/h2-6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyAICPDZVCTABPBJ-UHFFFAOYSA-N
XLogP1.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
The IUPAC name of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid (CID 65267481) is 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid is Cc1nsc(NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
The InChIKey is AICPDZVCTABPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7-11-9(15-12-7)10-6-4-2-3-5-8(13)14/h2-6H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid is sourced from PubChem (CID 65267481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).