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T5292062 N-[4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1,,3-thiazo

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摘 要:T5292062 N-[4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1,,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=CC(=C2C)C3=CSC(=N3)NC(=O)CC4=CC=C(C=C4)OC)C,InChI: InChI=1/C25H25N3O2S/c1-16-5-9-20(10-6-16)28-17(2)13-22(
[Synonyms]
T5292062
[Structure]
T5292062 N-[4-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1,,3-thiazo

[ Properties Computed from Structure]
Molecular Weight431.5499 [g/mol]
Molecular FormulaC25H25N3O2S
XLogP5.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count3
Exact Mass431.166748
MonoIsotopic Mass431.166748
Topological Polar Surface Area56.2
Heavy Atom Count31
Formal Charge0
Complexity589
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-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1,
3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=CC(=C2C)C3=CSC(=N3)NC(=O)CC4=CC=C(C=C4)OC)C
InChI: InChI=1/C25H25N3O2S/c1-16-5-9-20(10-6-16)28-17(2)13-22(18(28)3)23-15-31-
25(26-23)27-24(29)14-19-7-11-21(30-4)12-8-19/h5-13,15H,14H2,1-4H3,(H,26,
27,29)/f/h27H

 
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