49828740 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 57 58 59 60 61 16 8 8 8 8 8 8 7 7 7 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 8 1 1 1 1 1 2 2 3 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 20 21 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 31 31 31 4 5 19 20 14 15 18 22 23 30 31 11 12 13 32 17 18 47 21 23 14 33 34 15 35 36 16 37 38 39 40 41 42 17 43 44 45 46 19 48 49 21 50 51 22 24 25 52 53 54 26 27 28 55 29 56 30 57 30 58 59 60 61 2 2 1 1 1 1 2 1 1 1 1 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 57 58 59 60 61 9.464 2.1045 8.2884 9.3595 9.5685 12.3553 11.5463 3.7226 6.8872 10.7373 3.8271 2.809 4.7171 3.0181 2 5.3049 6.2994 7.8817 8.4695 10.4585 11.0463 12.0463 11.5463 12.6341 11.5463 12.4123 10.6803 12.4123 10.6803 11.5463 10.6803 4.1293 4.0989 4.4231 3.1557 2.363 5.2743 4.5462 2.6714 3.4641 1.7282 1.404 4.7476 5.4758 6.8566 6.1285 6.635 7.9122 8.6404 11.0158 10.2876 13.1357 12.9985 12.1325 12.9493 10.1434 12.9493 10.1434 10.3703 10.1434 10.9903 1.9104 2.7438 3.5285 2.905 0.9159 0.2549 -4.3329 3.9194 2.5104 0.2549 2.9248 4.3261 4.0239 2.337 3.7383 3.2149 3.3194 2.6149 1.8059 2.0149 1.2059 1.2059 -0.3329 2.0149 -1.3329 -1.8329 -1.8329 -2.8329 -2.8329 -3.3329 -4.8329 4.8329 2.3676 3.0957 4.8401 4.7568 4.2957 4.6199 1.823 1.9064 4.2956 3.5674 2.9431 2.6189 3.5912 3.9154 1.944 1.5341 1.2099 2.2867 2.6109 1.6505 2.5165 2.3794 -1.5229 -1.5229 -3.1429 -3.1429 -4.296 -5.1429 -5.3698 8 8 8 8 8 8 8 8 8 8 8 6 6 10 10 21 25 25 26 27 28 29 22 23 21 23 22 26 27 28 29 30 30 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C400000000000000001C000001E04100000000C0CE5DE06B28693C8144AA803A5725474C288202F60300898A1BF4CD80E26B2E4F53B8F3928E4D611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfonyl]-N-[3-(4-morpholin-4-iumyl)propyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-<I>N</I>-(3-morpholin-4-ium-4-ylpropyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O6S/c1-16-19(23-21(30-16)17-4-6-18(28-2)7-5-17)14-31(26,27)15-20(25)22-8-3-9-24-10-12-29-13-11-24/h4-7H,3,8-15H2,1-2H3,(H,22,25)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXWQFMBPCFDJFB-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18553186 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H30N3O6S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCC[NH+]3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCC[NH+]3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18553186 31 0 0 0 0 0 0 0 1 -1