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    CAS 202189-81-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 202189-81-9, Schembl21815504, 1h-benzimidazole, 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-, 2-[2-[4-[2-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5h-1,3-oxazole, Dtxsid001108231, 2-(1-(4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan- 2-yl)phenethyl)piperidin-4-yl)-1h-benzo[d]imidazole
    Molecular Formula
    C28H36N4O
    Molecular Weight
    444.6  g/mol
    InChI Key
    AGKQHLKOMIVKIV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5H-1,3-oxazole
    2.1.2 InChI
    InChI=1S/C28H36N4O/c1-27(2)19-33-26(31-27)28(3,4)22-11-9-20(10-12-22)13-16-32-17-14-21(15-18-32)25-29-23-7-5-6-8-24(23)30-25/h5-12,21H,13-19H2,1-4H3,(H,29,30)
    2.1.3 InChI Key
    AGKQHLKOMIVKIV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1(COC(=N1)C(C)(C)C2=CC=C(C=C2)CCN3CCC(CC3)C4=NC5=CC=CC=C5N4)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 202189-81-9

    2. Schembl21815504

    3. 1h-benzimidazole, 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-

    4. 2-[2-[4-[2-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5h-1,3-oxazole

    5. Dtxsid001108231

    6. 2-(1-(4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan- 2-yl)phenethyl)piperidin-4-yl)-1h-benzo[d]imidazole

    7. 2-(1-(4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl)piperidin-4-yl)-1h-benzo[d]imidazole

    8. 2-(2-(4-(2-(4-(1h-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)propan-2-yl)-4,4-dimethyl-4,5-dihydrooxazole

    9. 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-1h-benzimidazole

    10. 2-[2-[4-[2-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4, 4-dimethyl-5h-1, 3-oxazole

    2.3 Create Date
    2009-05-28
    3 Chemical and Physical Properties
    Molecular Weight 444.6 g/mol
    Molecular Formula C28H36N4O
    XLogP35.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area53.5
    Heavy Atom Count33
    Formal Charge0
    Complexity688
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1