(3Ar,7As)-2-{4-[4-(1,2-Benzothiazol-3-Yl)-1-Piperazinyl]Butyl}Hexahydro-1H-Isoindole-1,3(2H)-Dione

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Properties Simple | Detailed

Formula C23H30N4O2S
IUPAC Name (3ar,7as)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Molecular Mass 426.575 g·mol−1
Heat of Formation -179.9 ± 16.7 kJ·mol−1
Dipole Moment 5.44 ± 1.08 D
Volume 515.83 Å 3
Surface Area 443.1 Å 2
HOMO Energy -8.22 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (3as,7ar)-2-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
  • (3as,7ar)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
  • (3as,7ar)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-quinone
  • 1h-isoindole-1,3(2h)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, (3ar,7as)-rel-
  • 1h-isoindole-1,3(2h)-dione, 2-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)hexahydro-, cis-
  • cis-n-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)-1,2-cyclohexanedicarboximide
  • perospirone
CAS Number(s)
  • 150915-41-6
InChIKey FBVFZWUMDDXLLG-HDICACEKSA-N
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