46374265 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 16 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 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 12 16 9 18 9 19 13 14 23 28 17 10 17 35 11 14 10 30 31 32 12 13 33 34 20 15 21 22 17 36 37 26 38 39 27 40 41 42 43 44 24 45 25 46 24 25 47 48 49 50 51 52 53 54 29 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 8.3292 3.5823 4.9836 11.2206 10.4115 6.3402 6.1591 9.6025 4.5768 5.1646 9.9115 9.3238 10.9115 10.4115 10.4115 7.7414 6.7469 2.9945 4.3958 11.4993 9.5455 11.2776 10.4115 9.5455 11.2776 2 4.8025 9.5455 9.5455 4.2124 4.6074 5.3355 9.881 9.1529 6.4113 8.2987 7.5706 3.5518 2.8236 3.8818 3.9651 12.0009 11.8637 10.9977 9.0086 11.8145 9.0086 11.8145 1.9352 1.3834 2.0648 5.3689 5.0547 4.2361 9.3335 8.9349 8.9255 9.5455 10.1655 1.4446 3.5581 4.5762 -0.2109 -4.7987 1.2356 2.9581 -0.2109 3.6626 2.8536 0.7401 1.5491 0.7401 -0.7987 -1.7987 2.2536 2.1491 4.3671 5.3852 1.5491 -2.2987 -2.2987 -3.7987 -3.2987 -3.2987 4.2626 6.2987 -5.2987 -6.2987 4.1642 2.5818 2.2576 1.8209 2.1451 3.5245 2.5254 2.8496 4.6389 4.9631 5.7319 4.9392 1.1847 2.0507 1.9136 -1.9887 -1.9887 -3.6087 -3.6087 4.8792 4.1978 3.646 6.0465 6.8651 6.5509 -4.7161 -5.4064 -6.2987 -6.9187 -6.2987 8 8 8 8 8 8 8 8 8 8 8 4 4 8 8 11 15 15 21 22 23 23 13 14 11 14 13 21 22 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CF5DE07B28E92C81448A803A57254048288202F60300898A1BF4CD81E26B2E4B53BAF3928E4D611FCA98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,2-diethoxyethyl)-2-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methylthio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H30N2O5S/c1-5-25-17-10-8-16(9-11-17)21-23-18(15(4)28-21)13-29-14-19(24)22-12-20(26-6-2)27-7-3/h8-11,20H,5-7,12-14H2,1-4H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIHQFWJYUSBNCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.18754324 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H30N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC(OCC)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC(OCC)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.18754324 29 0 0 0 0 0 0 0 1 -1