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Oprea1_077454,Oprea1_675253,ASN 04394666, N-[4-[2-[(2,4-dimethylphenyl

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摘 要:Oprea1_077454,Oprea1_675253,ASN 04394666, N-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,4,,5-trimethoxy-N-methylbenzamide,Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CC2=CSC(=N2)N(C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C,InChI: InChI=1/C24H2
[Synonyms]
Oprea1_077454
Oprea1_675253
ASN 04394666

[Structure]
Oprea1_077454,Oprea1_675253,ASN 04394666, N-[4-[2-[(2,4-dimethylphenyl

[ Properties Computed from Structure]
Molecular Weight469.55328 [g/mol]
Molecular FormulaC24H27N3O5S
XLogP2.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass469.167142
MonoIsotopic Mass469.167142
Topological Polar Surface Area90
Heavy Atom Count33
Formal Charge0
Complexity654
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-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-3,4,
5-trimethoxy-N-methylbenzamide
Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CC2=CSC(=N2)N(C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C
InChI: InChI=1/C24H27N3O5S/c1-14-7-8-18(15(2)9-14)26-21(28)12-17-13-33-24(25-
17)27(3)23(29)16-10-19(30-4)22(32-6)20(11-16)31-5/h7-11,13H,12H2,1-6H3,
(H,26,28)/f/h26H

 
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