Basic information
- Standard SMILES
Cc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3ccccc3n1)C2- InChIKey
PGLXCKCYQDAFQH-UHFFFAOYSA-N- Molecular formula
- C23H26N4O3S
- Average molar mass
- 438.5 g/mol
Names & identifiers
- Preferred name
- N-[(3-Aminooxetan-3-yl)methyl]-2-(8-methyl-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-quinolin-4-amine
- IUPAC
- N-[(3-aminooxetan-3-yl)methyl]-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
Names & synonyms
CHEMBL4440431SCHEMBL14692838PGLXCKCYQDAFQH-UHFFFAOYSA-NN-[(3-Aminooxetan-3-yl)methyl]-2-(8-methyl-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-quinolin-4-amine
Database identifiers
- PubChem CID
- 71255844
- ChEMBL
CHEMBL4440431
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 738
Related reactions
1 records
Compound notes
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