5H-Pyrimido(4,5-b)(1,4)benzothiazin-9(6H)-one, 7,8-dihydro-7,7-dimethyl-4-(4-(phenylmethyl)-1-piperazinyl)-, hydrate
Basic information
- CAS
89513-69-9- Standard SMILES
Cc1ccc(N2CCN(c3ncnc4c3NC3=C(S4)C(=O)CC(C)(C)C3)CC2)cc1.O- InChIKey
HMEHTJQSUONARH-UHFFFAOYSA-N- Molecular formula
- C23H29N5O2S
- Average molar mass
- 439.6 g/mol
- Monoisotopic mass
- 439.20419636
Names & identifiers
- Preferred name
- 5H-Pyrimido(4,5-b)(1,4)benzothiazin-9(6H)-one, 7,8-dihydro-7,7-dimethyl-4-(4-(phenylmethyl)-1-piperazinyl)-, hydrate
- IUPAC
- 7,7-dimethyl-4-[4-(4-methylphenyl)piperazin-1-yl]-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-one;hydrate
Names & synonyms
5H-Pyrimido(4,5-b)(1,4)benzothiazin-9(6H)-one, 7,8-dihydro-7,7-dimethyl-4-(4-(phenylmethyl)-1-piperazinyl)-, hydrate89513-69-9RefChem:1073506
Database identifiers
- CAS
89513-69-9- PubChem CID
- 129011835
Properties
Computed structural properties
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 694
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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