4-Azido-N-{2-[(2S,3S)-3-Hydroxy-2-(4-Methoxyphenyl)-4-Oxo-3,4-Dihydro-1,5-Benzothiazepin-5(2H)-Yl]Ethyl}Benzamide

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Properties Simple | Detailed

Formula C25H23N5O4S
IUPAC Name 4-azido-n-[2-[(2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]benzene-3,5-diide-1-carboxamide
Molecular Mass 489.546 g·mol−1
Heat of Formation -82.4 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 565.38 Å 3
Surface Area 418.21 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (2s-cis)-4-azido-n-(2-(3,4-dihydro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2h)-yl)ethyl)benzamide
  • 4-azido-n-(2-(3,4-dihydro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2h)-yl)ethyl)benzamide (2s-cis)-
  • 4-azido-n-[2-[(2s,3s)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]benzamide
  • 4-azido-n-[2-[(2s,3s)-3-hydroxy-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]benzamide
  • 5-(2-(4-azidobenzoyl)aminoethyl)-2,3,4,5-tetrahydro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepine
  • azidodiltiazem
  • benzamide, 4-azido-n-(2-(3,4-dihydro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2h)-yl)ethyl)-, (2s-cis)-
CAS Number(s)
  • 124255-99-8
InChIKey OAQHBWVZGDGMAV-PKTZIBPZSA-N
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