N-{4-[(6-{4-[(1R)-1-(4-Fluorophenyl)Ethyl]-1-Piperazinyl}-4-Pyrimidinyl)Oxy]-1,3-Benzothiazol-2-Yl}Acetamide

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Properties Simple | Detailed

Formula C25H27FN6O2S
IUPAC Name acetyl-[4-[[6-[4-[(1r)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5h-pyrimidine-1,3-diium-5-id-4-yl]oxy]-1,3-benzothiazol-3-ium-2-yl]azanide
Molecular Mass 494.584 g·mol−1
Heat of Formation -49.8 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 562.57 Å 3
Surface Area 486.27 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 2.31 ± eV
Point Group Symmetry C1
Synonyms
  • n-[4-[6-[4-[(1r)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
  • n-[4-[6-[4-[(1r)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]ethanamide
  • n-[4-[[6-[4-[(1r)-1-(4-fluorophenyl)ethyl]-1-piperazinyl]-4-pyrimidinyl]oxy]-1,3-benzothiazol-2-yl]acetamide
InChIKey QUHZTEMPQQZPNB-MRXNPFEDSA-N
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