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

C7H11N3O2S — CID 65267538

IUPAC4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCc1nsc(NCCCC(=O)O)n1
InChIInChI=1S/C7H11N3O2S/c1-5-9-7(13-10-5)8-4-2-3-6(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyDTOMEGNIDMTKIY-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.12
Rot. Bonds5

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

4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (PubChem CID 65267538) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
PubChem CID65267538
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCc1nsc(NCCCC(=O)O)n1
InChIInChI=1S/C7H11N3O2S/c1-5-9-7(13-10-5)8-4-2-3-6(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyDTOMEGNIDMTKIY-UHFFFAOYSA-N
XLogP1.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.12
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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Related Compounds

4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304260
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304264
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
Ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304357
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]butanoic acid
CID 107304365
2-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304401
3-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304403
3-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
CID 107304404
3-(5-Amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid
CID 56632771
6-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
CID 65267481
3-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 65267483
Ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
CID 65267490

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The IUPAC name of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (CID 65267538) is 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is Cc1nsc(NCCCC(=O)O)n1.
What is the InChIKey of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The InChIKey is DTOMEGNIDMTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-5-9-7(13-10-5)8-4-2-3-6(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid has a molecular weight of 201.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 65267538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).