N-[5-[[5-[[(3R)-Hexahydro-3-methyl-4-(1-oxo-2-propen-1-yl)-1H-1,4-diazepin-1-...
C25H30N4O4S2
2226636-04-8 Copyright (C) 2025 ACS
 35 38  0  0  1  0  0  0  0  0999 V2000
    5.7835    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035    6.6684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9435    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588    5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    8.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   10.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   11.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5593    8.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9661    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1270    6.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4035    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    6.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    6.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4271    8.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    7.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    8.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9435    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487    7.9142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8487    5.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3133    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3133    5.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7435    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8384   10.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
 24  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
2226636-04-8

> <ca.index.name>
Cyclopropanecarboxamide, N-[5-[[5-[[(3R)-hexahydro-3-methyl-4-(1-oxo-2-propen-1-yl)-1H-1,4-diazepin-1-yl]carbonyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-

> <molecular.formula>
C25H30N4O4S2

> <smiles.canonical>
O=C(C=C)N1CCCN(C(=O)C=2C=C(SC=3SC(=NC3)NC(=O)C4CC4)C(=CC2OC)C)CC1C

> <smiles.isomeric>
C(=O)(C1=C(OC)C=C(C)C(SC=2SC(NC(=O)C3CC3)=NC2)=C1)N4C[C@@H](C)N(C(C=C)=O)CCC4

> <molecular.weight>
514.66

> <density.predicted>
1.350±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.920±0.20    Most Acidic Temp: 25 °C

$$$$
