3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
1.2442 -0.2700 -1.6597 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3732 -0.7515 -1.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -2.4267 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8877 2.5298 1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 0.2513 -1.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -0.8058 0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 0.2610 -0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7411 2.8643 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9828 0.2894 -0.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2219 0.4353 -1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8605 1.4498 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4911 0.6402 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1342 1.6335 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3550 1.8028 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 -0.2803 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -1.0370 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -1.2450 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -1.4268 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 -1.8659 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 -2.0387 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 -2.2566 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -1.5362 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7980 -0.1952 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 -1.9796 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 0.6550 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -1.0495 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 2.0657 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8595 4.2868 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 -0.6578 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 1.2746 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 2.3813 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 1.2869 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7247 -0.2810 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3452 0.8097 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 0.7642 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 2.5094 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2715 2.7425 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2586 1.8759 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 0.6789 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 -0.6340 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 -1.2699 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -2.0405 2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 -2.7334 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0576 0.1702 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 -3.0194 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 -1.3443 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4297 2.4247 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 4.7171 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 4.7525 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5750 4.4459 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 27 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 15 2 0 0 0 0
6 17 1 0 0 0 0
7 25 2 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 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
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
26 46 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
4.2 InChI
InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1
4.3 InChIKey
ADZBMFGQQWPHMJ-RHSMWYFYSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(C=C2)N=C(S3)NC4CCCCC4O
4.5 Isomeric SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(C=C2)N=C(S3)N[C@@H]4CCCC[C@H]4O
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)
