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STK248074,AM-879/40742575, N-[(3-chloro-4-morpholin-4-ylphenyl)carbamo

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摘 要:STK248074,AM-879/40742575, N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,,5-dimethoxybenzamide,Canonical SMILES: COC1=CC(=CC(=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)N3CCOCC3)Cl)OC,InChI: InChI=1/C20H22ClN3O4S/c1-26-15-9-13(10-16(12-15)27-2)19(25)23-20(2
[Synonyms]
STK248074
AM-879/40742575

[Structure]
STK248074,AM-879/40742575, N-[(3-chloro-4-morpholin-4-ylphenyl)carbamo

[ Properties Computed from Structure]
Molecular Weight435.92438 [g/mol]
Molecular FormulaC20H22ClN3O4S
XLogP3.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count5
Exact Mass435.101955
MonoIsotopic Mass435.101955
Topological Polar Surface Area72.1
Heavy Atom Count29
Formal Charge0
Complexity552
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,
5-dimethoxybenzamide
Canonical SMILES: COC1=CC(=CC(=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)N3CCOCC3)Cl)OC
InChI: InChI=1/C20H22ClN3O4S/c1-26-15-9-13(10-16(12-15)27-2)19(25)23-20(29)22-
14-3-4-18(17(21)11-14)24-5-7-28-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H2,22,23,
25,29)/f/h22-23H

 
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