MBX 2982
C22H24N8OS
1037792-44-1 Copyright (C) 2025 ACS
 32 36  0  0  0  0  0  0  0  0999 V2000
    9.4691    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5638    6.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1077    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0311    4.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769    6.9217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006    5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7706    7.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7717    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7717    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1054    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1054    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4390    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4390    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7729    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1065    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7729    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4402    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1065    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4402    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    6.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    8.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    7.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    6.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    5.3358    0.0000 N   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
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
1037792-44-1

> <cas.index.name>
Pyrimidine, 5-ethyl-2-[4-[4-[[4-(1H-tetrazol-1-yl)phenoxy]methyl]-2-thiazolyl]-1-piperidinyl]-

> <molecular.formula>
C22H24N8OS

> <molecular.weight>
448.55

> <boiling.point.predicted>
683.645±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.429±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
5.387±0.42    Most Basic Temp: 25 °C

$$$$
