3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-2.4722 2.6486 0.1820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7813 -1.8884 0.0940 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.1186 -0.5912 -0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 -0.8470 0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 -0.8855 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -2.1702 0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2911 0.8861 -0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 0.3185 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 -1.5185 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -0.0973 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -1.9963 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 -0.4438 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 -0.2966 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -1.0016 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 0.0977 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 0.1789 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6486 -0.5342 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -0.8946 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 0.7794 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 1.4219 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8890 -1.3652 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6806 -0.1772 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 1.7774 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9396 -0.3467 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9993 1.5464 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7087 0.7751 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0159 2.5036 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3522 2.1207 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5657 0.8273 1.3898 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1520 1.0498 -0.2608 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3873 -2.3958 -1.3165 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0461 -0.8457 -1.8573 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0078 0.7932 1.3285 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3614 -0.7169 1.9259 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8558 -2.4121 -1.4563 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2669 -2.7984 0.1701 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0497 0.4549 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5181 -1.2266 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 0.4324 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 -1.2474 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 -1.9197 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7913 -2.1524 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1706 -1.7681 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 2.7926 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7342 1.7500 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 1.8817 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7533 0.4814 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 3.5543 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1306 2.8766 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 22 1 0 0 0 0
3 24 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 22 1 0 0 0 0
16 25 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
23 44 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[2-[4-(1,2-benzothiazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one
4.2 InChI
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/i7D2,8D2,9D2,10D2
4.3 InChIKey
MVWVFYHBGMAFLY-UFBJYANTSA-N
4.4 Canonical SMILES
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54
4.5 Isomeric SMILES
[2H]C1(C(N(C(C(N1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)([2H])[2H])([2H])[2H])C4=NSC5=CC=CC=C54)([2H])[2H])[2H]
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
