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Oprea1_770683,MLS000710946,BAS 03058304,SMR000280713,ST5269408,AJ-292/

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摘 要:Oprea1_770683,MLS000710946,BAS 03058304,SMR000280713,ST5269408,AJ-292/40706434, ethyl,4-[[4-[2-[(5,,5-dimethyl-3-oxo-1-cyclohexenyl)amino]ethyl]piperazine-1-carbothioyl],amino]benzoate,Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)CCNC3=CC(=
[Synonyms]
Oprea1_770683
MLS000710946
BAS 03058304
SMR000280713
ST5269408
AJ-292/40706434

[Structure]
Oprea1_770683,MLS000710946,BAS 03058304,SMR000280713,ST5269408,AJ-292/

[ Properties Computed from Structure]
Molecular Weight458.61676 [g/mol]
Molecular FormulaC24H34N4O3S
XLogP2.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count24
Exact Mass458.235162
MonoIsotopic Mass458.235162
Topological Polar Surface Area73.9
Heavy Atom Count32
Formal Charge0
Complexity708
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: ethyl
4-[[4-[2-[(5,
5-dimethyl-3-oxo-1-cyclohexenyl)amino]ethyl]piperazine-1-carbothioyl]
amino]benzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)CCNC3=CC(=O)CC(C3)(C)C
InChI: InChI=1/C24H34N4O3S/c1-4-31-22(30)18-5-7-19(8-6-18)26-23(32)28-13-11-27
(12-14-28)10-9-25-20-15-21(29)17-24(2,3)16-20/h5-8,15,25H,4,9-14,
16-17H2,1-3H3,(H,26,32)/f/h26H

 
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