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    TNG908

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Tng908, Schembl24365689, Hy-148419, Cs-0624041
    Molecular Formula
    C21H23N5O2S
    Molecular Weight
    409.5  g/mol
    InChI Key
    NXXBDYHMHHINFC-YVEFUNNKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
    2.1.2 InChI
    InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
    2.1.3 InChI Key
    NXXBDYHMHHINFC-YVEFUNNKSA-N
    2.1.4 Canonical SMILES
    CC1CCC(N(C1)C(=O)C(=O)NC2=CN=C(C(=C2)C)N)C3=CC4=C(C=C3)SC=N4
    2.1.5 Isomeric SMILES
    C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)NC2=CN=C(C(=C2)C)N)C3=CC4=C(C=C3)SC=N4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Tng908

    2. Schembl24365689

    3. Hy-148419

    4. Cs-0624041

    2.3 Create Date
    2022-08-27
    3 Chemical and Physical Properties
    Molecular Weight 409.5 g/mol
    Molecular Formula C21H23N5O2S
    XLogP33.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area129
    Heavy Atom Count29
    Formal Charge0
    Complexity620
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1