(4S)-2-Amino-4-[3-[6-[(2S)-2,4-dimethyl-1-piperazinyl]-4-[4-(1-oxo-2-propen-1...
C30H37N9O2S
2750570-55-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  42 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.9491 11.1334 0.0 0
M  V30 2 C 3.2994 12.7136 0.0 0
M  V30 3 N 3.9746 14.0978 0.0 0
M  V30 4 N 0.0000 12.1318 0.0 0
M  V30 5 C 14.1452 4.6200 0.0 0
M  V30 6 C 11.4779 0.0000 0.0 0
M  V30 7 C 18.1463 11.5500 0.0 0
M  V30 8 C 19.4799 10.7800 0.0 0
M  V30 9 O 18.1463 13.0900 0.0 0
M  V30 10 C 20.8137 11.5500 0.0 0
M  V30 11 C 4.8416 9.5971 0.0 0 CFG=2
M  V30 12 C 3.3473 9.9697 0.0 0
M  V30 13 C 5.2662 8.1169 0.0 0
M  V30 14 C 2.2777 8.8619 0.0 0
M  V30 15 C 2.6245 11.3295 0.0 0
M  V30 16 C 4.1963 7.0090 0.0 0
M  V30 17 S 0.8935 9.5371 0.0 0
M  V30 18 C 2.7021 7.3815 0.0 0
M  V30 19 C 1.1079 11.0620 0.0 0
M  V30 20 C 6.3733 9.7581 0.0 0
M  V30 21 N 7.4037 8.6137 0.0 0
M  V30 22 O 7.1433 11.0918 0.0 0
M  V30 23 C 8.8105 9.2400 0.0 0
M  V30 24 N 8.6496 10.7717 0.0 0
M  V30 25 C 10.1443 8.4700 0.0 0
M  V30 26 N 10.1443 6.9300 0.0 0
M  V30 27 C 11.4779 9.2400 0.0 0
M  V30 28 C 11.4779 6.1600 0.0 0
M  V30 29 C 12.8116 8.4700 0.0 0
M  V30 30 C 12.8116 6.9300 0.0 0
M  V30 31 N 11.4779 4.6200 0.0 0
M  V30 32 C 12.8116 3.8500 0.0 0 CFG=1
M  V30 33 C 10.1443 3.8500 0.0 0
M  V30 34 C 12.8116 2.3100 0.0 0
M  V30 35 C 10.1443 2.3100 0.0 0
M  V30 36 N 11.4779 1.5400 0.0 0
M  V30 37 N 14.1452 9.2400 0.0 0
M  V30 38 C 14.1452 10.7800 0.0 0
M  V30 39 C 15.4790 8.4700 0.0 0
M  V30 40 C 15.4790 11.5500 0.0 0
M  V30 41 C 16.8126 9.2400 0.0 0
M  V30 42 N 16.8126 10.7800 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 11 1 CFG=3
M  V30 2 3 2 3
M  V30 3 1 2 15
M  V30 4 1 4 19
M  V30 5 1 32 5 CFG=1
M  V30 6 1 6 36
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 7 42
M  V30 10 2 8 10
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 20 CFG=1
M  V30 14 2 12 14
M  V30 15 1 12 15
M  V30 16 1 13 16
M  V30 17 1 14 17
M  V30 18 1 14 18
M  V30 19 2 15 19
M  V30 20 1 16 18
M  V30 21 1 17 19
M  V30 22 2 20 21
M  V30 23 1 20 22
M  V30 24 1 21 23
M  V30 25 1 22 24
M  V30 26 2 23 24
M  V30 27 1 23 25
M  V30 28 1 25 26
M  V30 29 2 25 27
M  V30 30 2 26 28
M  V30 31 1 27 29
M  V30 32 1 28 30
M  V30 33 1 28 31
M  V30 34 2 29 30
M  V30 35 1 29 37
M  V30 36 1 31 32
M  V30 37 1 31 33
M  V30 38 1 32 34
M  V30 39 1 33 35
M  V30 40 1 34 36
M  V30 41 1 35 36
M  V30 42 1 37 38
M  V30 43 1 37 39
M  V30 44 1 38 40
M  V30 45 1 39 41
M  V30 46 1 40 42
M  V30 47 1 41 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2750570-55-7

> <cas.index.name>
Benzo[b]thiophene-3-carbonitrile, 2-amino-4-[3-[6-[(2S)-2,4-dimethyl-1-piperazinyl]-4-[4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-4-methyl-, (4S)-

> <molecular.formula>
C30H37N9O2S

> <molecular.weight>
587.74

> <boiling.point.predicted>
879.4±75.0 °C    Press: 760 Torr

> <density.predicted>
1.38±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.13±0.70    Most Basic Temp: 25 °C

$$$$
