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2D Structure
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