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    CAS 202189-76-2
    Also known as: 202189-76-2, Bilastine its-1, 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methyl-ethyl]phenyl]ethyl 4-methylbenzenesulfonate, 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate, 2-[4-[2-(4,4-dimethyl-5h-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate, 4-[2-(4,5-dihydro-4,4-dimethyloxazol-2-yl)propan-2
    Molecular Formula
    C23H29NO4S
    Molecular Weight
    415.5  g/mol
    InChI Key
    BGUOPDZOVDIWLE-UHFFFAOYSA-N
    1 2D Structure

    CAS 202189-76-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3
    2.1.3 InChI Key
    BGUOPDZOVDIWLE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C3=NC(CO3)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 202189-76-2

    2. Bilastine Its-1

    3. 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methyl-ethyl]phenyl]ethyl 4-methylbenzenesulfonate

    4. 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate

    5. 2-[4-[2-(4,4-dimethyl-5h-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate

    6. 4-[2-(4,5-dihydro-4,4-dimethyloxazol-2-yl)propan-2

    7. Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate)

    8. 2-(4-(1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl)phenyl)ethyl 4-methylbenzenesulfonate

    9. Dtxsid601111153

    10. Bcp28170

    11. Mfcd11046409

    12. Zinc22016872

    13. Ds-19752

    14. Cs-0160873

    15. D83844

    16. 4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl4-methylbenzenesulfonate

    17. 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methyl- Ethyl] Phenyl]ethyl 4-methylbenzenesulfonate

    2.3 Create Date
    2009-05-28
    3 Chemical and Physical Properties
    Molecular Weight 415.5 g/mol
    Molecular Formula C23H29NO4S
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass415.18172958 g/mol
    Monoisotopic Mass415.18172958 g/mol
    Topological Polar Surface Area73.3 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity676
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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