3-(4-Bromo-2,6-Difluorobenzyloxy)-5-(3-(4-Pyrrolidin-1-Ylbutyl)Ureido)Isothiazole-4-Carboxylic Acid Amide

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Formula C20H24BrF2N5O3S
IUPAC Name 3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)isothiazole-4-carboxamide
Molecular Mass 532.402 g·mol−1
Heat of Formation -713.4 ± 16.7 kJ·mol−1
Dipole Moment 3.97 ± 1.08 D
Volume 548.02 Å 3
Surface Area 477.16 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -1.15 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(4-bromo-2,6-difluoro-benzyl)oxy-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)isothiazole-4-carboxamide
  • 3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
  • 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[[oxo-(4-1-pyrrolidinylbutylamino)methyl]amino]-4-isothiazolecarboxamide
InChIKey HXHAJRMTJXHJJZ-UHFFFAOYSA-N
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Elements C F H O N S Br