Bay Q 7821

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Properties Simple | Detailed

Formula C19H23N5O3S
IUPAC Name 1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
Molecular Mass 401.483 g·mol−1
Heat of Formation -220.2 ± 16.7 kJ·mol−1
Dipole Moment 2.68 ± 1.08 D
Volume 458.6 Å 3
Surface Area 337.09 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 1.96 ± eV
Point Group Symmetry C1
Synonyms
  • 1,1-diketo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
  • 1,1-dioxo-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,2-benzothiazol-3-one
  • 1,2-benzisothiazol-3(2h)-one, 2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, 1,1-dioxide
  • 2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-1,2-benzisothiazol-3(2h)-one 1,1-dioxide
  • ipsapirona [spanish]
  • ipsapironum [latin]
  • pdsp1_000744
  • pdsp2_000732
  • tocris-1869
CAS Number(s)
  • 95847-70-4
InChIKey TZJUVVIWVWFLCD-UHFFFAOYSA-N
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