46255296 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 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 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 1 2 2 3 3 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 20 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 4 5 17 18 14 15 21 22 19 29 30 11 12 13 16 19 45 20 22 14 31 32 15 33 34 16 35 36 37 38 39 40 41 42 19 43 44 20 46 47 21 23 24 48 49 50 25 26 27 51 28 52 29 53 29 54 55 56 57 2 2 1 1 1 1 1 1 2 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 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 8.3292 2.4067 11.2206 8.2247 8.4338 7.1537 10.4115 3.5823 5.7524 9.6025 2.5878 3.989 4.1701 2 3.4013 5.1646 7.3347 9.3238 6.7469 9.9115 10.9115 10.4115 11.4993 10.4115 9.5455 11.2776 9.5455 11.2776 10.4115 9.5455 2.0305 2.7587 4.503 4.4197 3.6128 4.341 1.486 1.5693 3.9585 3.2304 5.7219 4.9937 6.7774 7.5056 5.5002 9.881 9.1529 12.0009 11.8637 10.9977 9.0086 11.8145 9.0086 11.8145 9.2355 9.0086 9.8555 1.4537 5.1852 -0.2019 2.4482 0.4591 3.0717 -4.7897 3.5671 2.0536 -0.2019 3.4626 4.4807 2.7581 4.2716 5.2897 2.8626 1.3491 1.5582 2.1581 0.7492 0.7492 -0.7897 1.5582 -1.7897 -2.2897 -2.2897 -3.2897 -3.2897 -3.7897 -5.2897 3.1908 2.8666 4.134 4.9267 2.4863 2.1621 4.6183 3.8256 5.5615 5.8857 3.1344 3.4586 1.0773 0.7531 1.4872 1.83 2.1542 1.1938 2.0598 1.9226 -1.9797 -1.9797 -3.5997 -3.5997 -4.7527 -5.5997 -5.8266 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 20 24 24 25 26 27 28 21 22 20 22 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 641 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001600000003C400000000000000001C000001E04100000000C0CE5DE06B28693C8144AA803A5725474C288202F60300898A1BF4CD80E66B2E4B53B9F3928E4D611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-(2-morpholinoethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfonyl]-N-[2-(4-morpholinyl)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-<I>N</I>-(2-morpholin-4-ylethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-(2-morpholinoethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H27N3O6S/c1-15-18(22-20(29-15)16-3-5-17(27-2)6-4-16)13-30(25,26)14-19(24)21-7-8-23-9-11-28-12-10-23/h3-6H,7-14H2,1-2H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KJHGWTMMMXQWPQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.16205676 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H27N3O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCN3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCN3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.16205676 30 0 0 0 0 0 0 0 1 -1