46255267 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 16 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 15 15 15 16 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 26 26 26 27 27 27 5 10 12 13 14 16 25 16 26 17 24 27 11 14 15 17 35 11 28 29 13 17 30 31 19 18 16 32 33 34 20 21 36 37 38 22 39 23 40 24 41 24 42 43 44 45 46 47 48 49 50 51 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 10 12 -1 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 7.3347 10.226 2.5878 3.989 6.928 5.3457 9.417 8.608 5.1646 8.3292 8.917 6.7469 9.917 9.417 4.1701 3.5823 5.7524 9.417 10.5048 10.283 8.551 10.283 8.551 9.417 2 3.4013 8.551 8.8865 8.1583 7.3042 6.576 3.6128 4.341 3.3301 5.4168 11.0064 10.8692 10.0032 10.82 8.014 10.82 8.014 2.5016 1.6356 1.4984 3.9028 3.0368 2.8997 8.241 8.014 8.861 1.4014 -0.2542 3.5148 4.5329 0.4878 1.1923 -4.8419 -0.2542 2.9149 1.5059 0.6969 2.2104 0.6969 -0.8419 2.8104 3.6194 2.1059 -1.8419 1.5059 -2.3419 -2.3419 -3.3419 -3.3419 -3.8419 4.3239 5.3419 -5.3419 1.7777 2.1019 2.4822 2.8064 2.5386 2.2144 3.053 3.4813 1.1415 2.0075 1.8703 -2.0319 -2.0319 -3.6519 -3.6519 4.6883 4.8255 3.9594 5.7064 5.8435 4.9775 -4.805 -5.6519 -5.8789 3 8 8 8 8 8 8 8 8 8 8 8 1 2 2 8 8 11 18 18 20 21 22 23 10 13 14 11 14 13 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CF5DE07B28E92C8144AA803A5725444C288202F60300898A1BF4CD81E26B2E4B53BAF3928E4D611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,2-dimethoxyethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24N2O6S/c1-12-15(10-27(22)11-16(21)19-9-17(24-3)25-4)20-18(26-12)13-5-7-14(23-2)8-6-13/h5-8,17H,9-11H2,1-4H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGQLDYFZNFVKET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.13550766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H24N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.5 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)CC(=O)NCC(OC)OC 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)CC(=O)NCC(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.13550766 27 1 0 1 0 0 0 0 1 -1