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    Technical details about CAS 570403-14-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 570403-14-4

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    2D Structure
    1. Also known as: 1-(3-chloro-5-([4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}-2-pyridyl)piperidine-4-carboxylic acid ethyl ester, 1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}-2-pyridyl)piperidine-4-carboxylic acid ethyl ester, Schembl2789716
    Molecular Formula
    C31H38Cl2N6O3S2
    Molecular Weight
    677.7  g/mol
    InChI Key
    ZJPGKQRKCHDVOR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylate
    2.1.2 InChI
    InChI=1S/C31H38Cl2N6O3S2/c1-2-42-30(41)20-8-10-38(11-9-20)27-24(33)16-21(18-34-27)28(40)36-31-35-26(25-17-22(32)19-43-25)29(44-31)39-14-12-37(13-15-39)23-6-4-3-5-7-23/h16-20,23H,2-15H2,1H3,(H,35,36,40)
    2.1.3 InChI Key
    ZJPGKQRKCHDVOR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1CCN(CC1)C2=C(C=C(C=N2)C(=O)NC3=NC(=C(S3)N4CCN(CC4)C5CCCCC5)C6=CC(=CS6)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1-(3-chloro-5-([4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}-2-pyridyl)piperidine-4-carboxylic Acid Ethyl Ester

    2. 1-(3-chloro-5-{[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)thiazol-2-yl]carbamoyl}-2-pyridyl)piperidine-4-carboxylic Acid Ethyl Ester

    3. Schembl2789716

    2.3 Create Date
    2015-02-12
    3 Chemical and Physical Properties
    Molecular Weight 677.7 g/mol
    Molecular Formula C31H38Cl2N6O3S2
    XLogP36.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass676.1823868 g/mol
    Monoisotopic Mass676.1823868 g/mol
    Topological Polar Surface Area147 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity967
    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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