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Basic information
- Standard SMILES
CCc1c(CCN2CCCC2C(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1- InChIKey
KRTFMEWYPGXOBB-UHFFFAOYSA-N- Molecular formula
- C28H31N3O3S
- Average molar mass
- 489.6 g/mol
- Monoisotopic mass
- 489.20861303
Names & identifiers
- Preferred name
- 1-[2-[3-[2-(3-Cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid
- IUPAC
- 1-[2-[3-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid
Database identifiers
- PubChem CID
- 76144708
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 755
Related reactions
1 records
Compound notes
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