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    CAS 401566-80-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 401566-80-1, Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate, (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester, Schembl1335569, Bra56680, Cs-m1875
    Molecular Formula
    C27H38N6O3S
    Molecular Weight
    526.7  g/mol
    InChI Key
    PMBLBXYTGVIKEP-GOTSBHOMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C27H38N6O3S/c1-20-16-24(33(28-20)21-8-6-5-7-9-21)30-12-10-29(11-13-30)22-17-23(25(34)31-14-15-37-19-31)32(18-22)26(35)36-27(2,3)4/h5-9,16,22-23H,10-15,17-19H2,1-4H3/t22-,23-/m0/s1
    2.1.3 InChI Key
    PMBLBXYTGVIKEP-GOTSBHOMSA-N
    2.1.4 Canonical SMILES
    CC1=NN(C(=C1)N2CCN(CC2)C3CC(N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5
    2.1.5 Isomeric SMILES
    CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 401566-80-1

    2. Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

    3. (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic Acid Tert-butyl Ester

    4. Schembl1335569

    5. Bra56680

    6. Cs-m1875

    7. Akos037650174

    8. Cs-14399

    9. C12365

    10. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylicacidtert-butylester

    11. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazole-5-yl)piperazine-1-yl]-2-(thiazolidine-3-ylcarbonyl)pyrrolidine-1-carboxylic Acid Tert-butyl Ester

    12. 1-pyrrolidinecarboxylic Acid,4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-,1,1-dimethylethyl Ester,(2s,4s)-

    13. 3-{(2s,4s)-1-(1,1-dimethylethyloxycarbonyl)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 526.7 g/mol
    Molecular Formula C27H38N6O3S
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass526.27261027 g/mol
    Monoisotopic Mass526.27261027 g/mol
    Topological Polar Surface Area99.4 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity811
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1