Basic information
- Standard SMILES
N#CC1CC(F)CN1C(=O)CNC12CCC(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)(CC1)CC2- InChIKey
DNHVQZXYESKROG-UHFFFAOYSA-N- Molecular formula
- C29H30FN5O2S
- Average molar mass
- 531.6 g/mol
- Monoisotopic mass
- 531.21042455
Names & identifiers
- Preferred name
- N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxamide
- IUPAC
- N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carboxamide
Database identifiers
- PubChem CID
- 23150620
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 937
Related reactions
1 records
Compound notes
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