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Oprea1_867005 N-[2,,5-dimethoxy-4-[(4-oxo-4-piperidin-1-ylbutanoyl)ami

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摘 要:Oprea1_867005 N-[2,,5-dimethoxy-4-[(4-oxo-4-piperidin-1-ylbutanoyl)amino]phenyl]thiophene-2-,carboxamide,Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CS2)OC)NC(=O)CCC(=O)N3CCCCC3,InChI: InChI=1/C22H27N3O5S/c1-29-17-14-16(24-22(28)19-7-6-12-31-19)18(3
[Synonyms]
Oprea1_867005
[Structure]
Oprea1_867005 N-[2,,5-dimethoxy-4-[(4-oxo-4-piperidin-1-ylbutanoyl)ami

[ Properties Computed from Structure]
Molecular Weight445.53188 [g/mol]
Molecular FormulaC22H27N3O5S
XLogP0.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass445.167142
MonoIsotopic Mass445.167142
Topological Polar Surface Area97
Heavy Atom Count31
Formal Charge0
Complexity628
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-[2,
5-dimethoxy-4-[(4-oxo-4-piperidin-1-ylbutanoyl)amino]phenyl]thiophene-2-
carboxamide
Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CS2)OC)NC(=O)CCC(=O)N3CCCCC3
InChI: InChI=1/C22H27N3O5S/c1-29-17-14-16(24-22(28)19-7-6-12-31-19)18(30-2)13-
15(17)23-20(26)8-9-21(27)25-10-4-3-5-11-25/h6-7,12-14H,3-5,8-11H2,1-2H3,
(H,23,26)(H,24,28)/f/h23-24H

 
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