Basic information
- Standard SMILES
O=C1N=C(N2CCNCC(O)C2)SC1=Cc1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1- InChIKey
BSAVPWSXPYLKOA-UHFFFAOYSA-N- Molecular formula
- C25H21F6N5O2S
- Average molar mass
- 569.5 g/mol
- Monoisotopic mass
- 569.13201508
Names & identifiers
- Preferred name
- 5-[1-(2,4-Bis-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-2-(6-hydroxy-[1,4]diazepan-1-yl)-thiazol-4-one
- IUPAC
- 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(6-hydroxy-1,4-diazepan-1-yl)-1,3-thiazol-4-one
Names & synonyms
5-[1-(2,4-Bis-trifluoromethyl-benzyl)-1H-indazol-5-ylmethylene]-2-(6-hydroxy-[1,4]diazepan-1-yl)-thiazol-4-oneSCHEMBL1994938
Database identifiers
- PubChem CID
- 76756346
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 976
Related reactions
3 records
Compound notes
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