(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-N-[3-(4-methyl-1-piperazinyl)propyl]-...
C27H34ClN7OS
1349719-98-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.9692 5.0252 0.0 0
M  V30 2 C 3.6536 11.7896 0.0 0
M  V30 3 C 0.0000 7.7357 0.0 0
M  V30 4 C 8.8233 7.7357 0.0 0
M  V30 5 C 9.5933 6.4021 0.0 0
M  V30 6 N 11.1333 6.4021 0.0 0
M  V30 7 O 8.8233 5.0684 0.0 0
M  V30 8 C 11.9033 5.0684 0.0 0
M  V30 9 C 13.4433 5.0684 0.0 0
M  V30 10 C 14.2133 3.7347 0.0 0
M  V30 11 Cl 3.7430 0.0000 0.0 0
M  V30 12 C 20.3733 3.7347 0.0 0
M  V30 13 C 3.9098 8.5057 0.0 0
M  V30 14 C 3.9098 6.9657 0.0 0
M  V30 15 N 5.1137 9.4659 0.0 0
M  V30 16 S 2.4451 8.9816 0.0 0
M  V30 17 C 5.1137 6.0055 0.0 0
M  V30 18 C 2.4451 6.4899 0.0 0
M  V30 19 C 6.6152 9.1233 0.0 0
M  V30 20 C 4.9757 10.9998 0.0 0
M  V30 21 C 1.5400 7.7357 0.0 0
M  V30 22 N 6.6152 6.3483 0.0 0
M  V30 23 C 7.2833 7.7357 0.0 0 CFG=2
M  V30 24 N 7.4051 10.4452 0.0 0
M  V30 25 N 6.3918 11.6050 0.0 0
M  V30 26 C 4.7711 4.5042 0.0 0
M  V30 27 C 5.9000 3.4567 0.0 0
M  V30 28 C 3.2994 4.0502 0.0 0
M  V30 29 C 5.5572 1.9553 0.0 0
M  V30 30 C 2.9568 2.5489 0.0 0
M  V30 31 C 4.0858 1.5013 0.0 0
M  V30 32 N 15.7533 3.7347 0.0 0
M  V30 33 C 16.5233 5.0684 0.0 0
M  V30 34 C 16.5233 2.4010 0.0 0
M  V30 35 C 18.0633 5.0684 0.0 0
M  V30 36 C 18.0633 2.4010 0.0 0
M  V30 37 N 18.8333 3.7347 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 18
M  V30 2 1 2 20
M  V30 3 1 3 21
M  V30 4 1 4 5
M  V30 5 1 23 4 CFG=3
M  V30 6 1 5 6
M  V30 7 2 5 7
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 32
M  V30 12 1 11 31
M  V30 13 1 12 37
M  V30 14 2 13 14
M  V30 15 1 13 15
M  V30 16 1 13 16
M  V30 17 1 14 17
M  V30 18 1 14 18
M  V30 19 1 15 19
M  V30 20 1 15 20
M  V30 21 1 16 21
M  V30 22 2 17 22
M  V30 23 1 17 26
M  V30 24 2 18 21
M  V30 25 1 19 23
M  V30 26 2 19 24
M  V30 27 2 20 25
M  V30 28 1 22 23
M  V30 29 1 24 25
M  V30 30 2 26 27
M  V30 31 1 26 28
M  V30 32 1 27 29
M  V30 33 2 28 30
M  V30 34 2 29 31
M  V30 35 1 30 31
M  V30 36 1 32 33
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 37
M  V30 41 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1349719-98-7

> <cas.index.name>
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-2,3,9-trimethyl-N-[3-(4-methyl-1-piperazinyl)propyl]-, (6S)-

> <molecular.formula>
C27H34ClN7OS

> <molecular.weight>
540.13

> <density.predicted>
1.37±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
15.51±0.46    Most Acidic Temp: 25 °C

$$$$
