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Oprea1_591235,STK035806,ZINC00881528,BAS 02818675,AG-690/15429936,1-(3

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摘 要:Oprea1_591235,STK035806,ZINC00881528,BAS 02818675,AG-690/15429936,1-(3-Chloro-4-piperidin-1-yl-phenyl)-3-(3,4-dimethoxy-benzoyl)-thiourea, N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3,,4-dimethoxybenzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(
[Synonyms]
Oprea1_591235
STK035806
ZINC00881528
BAS 02818675
AG-690/15429936
1-(3-Chloro-4-piperidin-1-yl-phenyl)-3-(3,4-dimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_591235,STK035806,ZINC00881528,BAS 02818675,AG-690/15429936,1-(3

[ Properties Computed from Structure]
Molecular Weight433.95156 [g/mol]
Molecular FormulaC21H24ClN3O3S
XLogP4.4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count5
Exact Mass433.12269
MonoIsotopic Mass433.12269
Topological Polar Surface Area62.8
Heavy Atom Count29
Formal Charge0
Complexity561
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-piperidin-1-ylphenyl)carbamothioyl]-3,
4-dimethoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)N3CCCCC3)Cl)OC
InChI: InChI=1/C21H24ClN3O3S/c1-27-18-9-6-14(12-19(18)28-2)20(26)24-21(29)23-
15-7-8-17(16(22)13-15)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11H2,1-2H3,
(H2,23,24,26,29)/f/h23-24H

 
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