Basic information
- Standard SMILES
CCCN1CCN(C2=Nc3ccccc3Nc3sc(C(F)(F)F)nc32)C[C@@H]1CCOC- InChIKey
QREBNJOZZGJGKW-AWEZNQCLSA-N- Molecular formula
- C21H26F3N5OS
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.18101613
Names & identifiers
- Preferred name
- (S)-10-[3-(2-Methoxy-ethyl)-4-propyl-piperazin-1-yl]-2-trifluoromethyl-4H-3-thia-1,4,9-triaza-benzo[f]azulene
- IUPAC
- 4-[(3S)-3-(2-methoxyethyl)-4-propylpiperazin-1-yl]-2-(trifluoromethyl)-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
Names & synonyms
(S)-10-[3-(2-Methoxy-ethyl)-4-propyl-piperazin-1-yl]-2-trifluoromethyl-4H-3-thia-1,4,9-triaza-benzo[f]azuleneSCHEMBL4844198BUIOWGOLSKJBKQ-AWEZNQCLSA-N
Database identifiers
- PubChem CID
- 136090397
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 81.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 637
Related reactions
1 records
Compound notes
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