Benzothiazole, 2-isopropoxy-6-(1-methyl-2-(4-phenethyl-1-piperazinyl)ethyl)-amino-, oxalate, hydrate (2:4:1)
Basic information
- CAS
77563-08-7- Standard SMILES
CC(CN1CCN(CCc2ccccc2)CC1)Nc1ccc2nc(OC(C)C)sc2c1.O=C(O)C(=O)O.O=C(O)C(=O)O- InChIKey
VWLOTHYKWJTXOV-UHFFFAOYSA-N- Molecular formula
- C29H38N4O9S
- Average molar mass
- 618.7 g/mol
- Monoisotopic mass
- 618.23594998
Names & identifiers
- Preferred name
- Benzothiazole, 2-isopropoxy-6-(1-methyl-2-(4-phenethyl-1-piperazinyl)ethyl)-amino-, oxalate, hydrate (2:4:1)
- IUPAC
- oxalic acid;N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-2-propan-2-yloxy-1,3-benzothiazol-6-amine
- English name
- 6-(1-Methyl-2-(4-phenethylpiperazino)ethyl)-amino-2-isopropoxy-benzoth iazole oxalate hydrate
- Molecular formula
- C27H36N4O5S
- Molecular weight
- 528.67
Names & synonyms
77563-08-76-(1-Methyl-2-(4-phenethylpiperazino)ethyl)-amino-2-isopropoxy-benzothiazole oxalate hydrateBenzothiazole, 2-isopropoxy-6-(1-methyl-2-(4-phenethyl-1-piperazinyl)ethyl)-amino-, oxalate, hydrate (2:4:1)RefChem:328205DTXSID60998777Oxalic acid--N-{1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl}-2-[(propan-2-yl)oxy]-1,3-benzothiazol-6-amine (2/1)6-(1-Methyl-2-(4-phenethylpiperazino)ethyl)-amino-2-isopropoxy-benzoth iazole oxalate hydrate
Database identifiers
- CAS
77563-08-7- PubChem CID
- 53678
- DTXSID
DTXSID60998777
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 11
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 593
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Compound notes
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