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ZINC00925074,ASN 02323732, N-(2-bromo-4-methylphenyl)-2-[[5-[(4,,6-dim

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摘 要:ZINC00925074,ASN 02323732, N-(2-bromo-4-methylphenyl)-2-[[5-[(4,,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,,4-oxadiazol-2-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)CSC3=NC(=CC(=N3)C)C)Br,InChI: InChI=1/C18H18BrN5O2S
[Synonyms]
ZINC00925074
ASN 02323732

[Structure]
ZINC00925074,ASN 02323732, N-(2-bromo-4-methylphenyl)-2-[[5-[(4,,6-dim

[ Properties Computed from Structure]
Molecular Weight480.40182 [g/mol]
Molecular FormulaC18H18BrN5O2S2
XLogP4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass479.008529
MonoIsotopic Mass479.008529
Topological Polar Surface Area93.8
Heavy Atom Count28
Formal Charge0
Complexity510
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-bromo-4-methylphenyl)-2-[[5-[(4,
6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3,
4-oxadiazol-2-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)CSC3=NC(=CC(=N3)C)C)Br
InChI: InChI=1/C18H18BrN5O2S2/c1-10-4-5-14(13(19)6-10)22-15(25)8-28-18-24-23-16
(26-18)9-27-17-20-11(2)7-12(3)21-17/h4-7H,8-9H2,1-3H3,(H,22,25)/f/h22H

 
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