N-[(3-Amino-3-oxetanyl)methyl]-2-(2,3-dihydro-1,1-dioxido-1,4-benzothiazepin-...
C22H25N5O3S
1422500-60-4 Copyright (C) 2025 ACS
 31 35  0  0  0  0  0  0  0  0999 V2000
    2.6673    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    6.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    9.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    8.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3348    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7064    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5389    7.7437    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   12.8317    6.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2293    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7919    5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    9.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
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  3 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  6 24  2  0  0  0  0
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M  END
> <cas.rn>
1422500-60-4

> <cas.index.name>
4-Quinazolinamine, N-[(3-amino-3-oxetanyl)methyl]-2-(2,3-dihydro-1,1-dioxido-1,4-benzothiazepin-4(5H)-yl)-6-methyl-

> <molecular.formula>
C22H25N5O3S

> <molecular.weight>
439.53

> <boiling.point.predicted>
745.403±70.00 °C    Press: 760.00 Torr

> <density.predicted>
1.390±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.698±0.20    Most Basic Temp: 25 °C

$$$$
