60328272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 19 20 21 21 22 22 23 23 24 25 25 27 27 27 28 28 28 19 20 16 24 27 26 28 8 10 16 18 20 8 9 11 29 12 30 10 31 32 15 33 13 34 35 14 36 37 14 38 39 40 41 42 43 44 17 18 45 46 19 47 21 22 23 24 48 25 49 26 26 50 51 52 53 54 55 56 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 8 9 11 29 3 1 8 5 7 12 30 3 1 10 5 9 15 33 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6.2809 4.3211 8.6459 10.4716 4.6783 7.2297 3.732 3.732 4.6783 5.2619 2.866 2.866 2 2 6.2619 4.9889 5.9674 6.2781 5.6917 7.2314 8.0414 7.9386 8.9543 8.7487 9.7643 9.6615 7.733 11.3844 3.7977 3.7977 5.2156 4.4272 5.5436 3.2646 2.4675 2.4675 3.2646 1.788 1.3894 1.3894 1.788 6.2619 6.8819 6.2619 6.5812 5.988 5.0717 7.3727 9.018 10.3303 7.4799 7.1671 7.9862 11.6376 11.9504 11.1312 -1.1351 0.8954 -3.9866 -3.17 2.5902 0.1756 3.8949 2.8949 4.1997 3.3949 4.3949 2.3949 3.8949 2.8949 3.3949 1.6397 1.4334 0.4829 -0.3271 -0.8244 -1.4108 -2.4055 -1.0025 -2.9919 -1.5889 -2.5836 -4.3949 -2.7617 4.5114 2.2784 4.5089 4.7666 2.8426 4.8699 4.8699 1.92 1.92 4.4775 3.7873 3.0026 2.3123 2.7749 3.3949 4.0149 1.5208 2.0531 -0.3282 -2.6587 -0.3858 -1.3357 -3.829 -4.6481 -4.9609 -3.3276 -2.5085 -2.1957 8 8 8 8 3 3 3 8 8 8 8 8 8 8 1 1 6 6 7 8 10 18 21 21 22 23 24 25 19 20 18 20 11 12 15 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C0000030600000000000005801C000001E04000000000D2CC5DE06B28793081408AC032572540082F8A0612A380888353EAC980D26BAA4F51B84302A64C611AAA807B0D0920E20000100000040004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2,3,3<I>a</I>,4,5,6,7,7<I>a</I>-octahydroindol-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O3S/c1-14-10-15-6-4-5-7-18(15)24(14)21(25)12-17-13-28-22(23-17)16-8-9-19(26-2)20(11-16)27-3/h8-9,11,13-15,18H,4-7,10,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XSPMXFHAFKZHJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.18206393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2CCCCC2N1C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2CCCCC2N1C(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.18206393 28 3 0 3 0 0 0 0 1 -1