Basic information
- Standard SMILES
Cc1cccc(-c2sc(C)nc2C(=O)N2C[C@@H]3CC(F)(F)C[C@@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1- InChIKey
FRNHBLLUOMXIOY-ILWGZMRPSA-N- Molecular formula
- C29H29F2N3O4S
- Average molar mass
- 553.6 g/mol
- Monoisotopic mass
- 553.18468391
Names & identifiers
- Preferred name
- 2,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid-(1S,2S,5R)-[7,7-difluoro-3-(2-methyl-5-m-tolyl-thiazole-4-carbonyl)-3-aza-bicyclo[3.3.0]oct-2-ylmethyl]-amide
- IUPAC
- N-[[(3S,3aS,6aR)-5,5-difluoro-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
Names & synonyms
2,3-Dihydro-benzo[1,4]dioxine-5-carboxylic acid-(1S,2S,5R)-[7,7-difluoro-3-(2-methyl-5-m-tolyl-thiazole-4-carbonyl)-3-aza-bicyclo[3.3.0]oct-2-ylmethyl]-amideSCHEMBL496582
Database identifiers
- PubChem CID
- 25154155
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 927
Related reactions
1 records
Compound notes
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