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CAS 570403-14-4

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CHEMISTRY

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Chemistry

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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

CAS 570403-14-4

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 Formula	C₃₁H₃₈Cl₂N₆O₃S₂
Molecular Weight	677.7 g/mol
XLogP3	6.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	676.1823868 g/mol
Monoisotopic Mass	676.1823868 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	967
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1