1-[(3-{5-[3-Cyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl}-2-ethylphenyl)methyl]-3-azetidinecarboxylic acid
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Basic information
- Standard SMILES
CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1- InChIKey
VYSFGXIJBMVHLD-UHFFFAOYSA-N- Molecular formula
- C26H28N4O2S
- Average molar mass
- 460.6 g/mol
Names & identifiers
- Preferred name
- 1-[(3-{5-[3-Cyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl}-2-ethylphenyl)methyl]-3-azetidinecarboxylic acid
- IUPAC
- 1-[[3-[5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
Names & synonyms
CHEMBL2057284SCHEMBL1293005VYSFGXIJBMVHLD-UHFFFAOYSA-NBDBM504201181-[(3-{5-[3-cyano-4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-yl}-2-ethylphenyl)methyl]-3-azetidinecarboxylic acid
Database identifiers
- PubChem CID
- 54576501
- ChEMBL
CHEMBL2057284
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 718
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Related reactions
1 records
Compound notes
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