Basic information
- Standard SMILES
CN1CCN(Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1- InChIKey
MOEHXFIQVSEFHX-UHFFFAOYSA-N- Molecular formula
- C36H38N6O4S2
- Average molar mass
- 682.9 g/mol
Names & identifiers
- Preferred name
- 2-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(4-methyl-piperazin-1-ylmethyl)-phenoxy]-propyl}-thiazole-4-carboxylic acid
- IUPAC
- 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
Names & synonyms
SCHEMBL2479427MOEHXFIQVSEFHX-UHFFFAOYSA-N2-[8-(Benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-{3-[4-(4-methyl-piperazin-1-ylmethyl)-phenoxy]-propyl}-thiazole-4-carboxylic acid
Database identifiers
- PubChem CID
- 46836799
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
1 records
Compound notes
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