68195458 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 16 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 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 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 26 26 26 14 15 8 11 13 17 18 25 26 12 13 36 16 18 9 12 27 10 28 29 11 30 31 32 33 34 35 14 37 38 16 39 40 17 20 19 21 22 41 42 43 23 44 24 45 25 46 25 47 48 49 50 1 1 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 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 2 9 12 27 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 7.0614 2.309 5.0724 9.9527 9.1437 4.8913 8.3347 3.309 3.618 2.809 2 3.8968 5.4791 6.4736 8.0559 8.6437 9.6437 9.1437 9.1437 10.2315 10.0097 8.2777 10.0097 8.2777 9.1437 8.2777 3.0275 4.1844 3.928 3.2239 2.3942 1.69 1.4336 3.3396 4.0677 5.1435 7.0309 6.3027 8.6132 7.885 10.7331 10.5959 9.7299 10.5467 7.7408 10.5467 7.7408 7.9677 7.7408 8.5877 1.4932 3.7112 1.2842 -0.1623 -4.7501 3.0067 -0.1623 3.7112 4.6623 5.2501 4.6623 2.9022 2.1977 2.3023 1.5978 0.7888 0.7888 -0.7501 -1.7501 1.5978 -2.2501 -2.2501 -3.2501 -3.2501 -3.7501 -5.2501 3.1588 4.4101 5.1992 5.7108 5.7108 5.1992 4.4101 2.6304 2.3062 3.5732 2.574 2.8982 1.8696 2.1938 1.2334 2.0994 1.9622 -1.9401 -1.9401 -3.5601 -3.5601 -4.7132 -5.5601 -5.787 8 8 8 8 3 8 8 8 8 8 8 8 4 4 7 7 8 16 19 19 21 22 23 24 17 18 16 18 12 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016240000030000000000000000001C000001E04100000000C1CE5DE06B28692C81448A803A57254048288202F60300898A1BF4CD80E26B2E4B53B8F3928E4D611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-N-(tetrahydrofuran-2-ylmethyl)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]methylthio]-N-(2-oxolanylmethyl)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]methylsulfanyl]-<I>N</I>-(oxolan-2-ylmethyl)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]methylsulfanyl]-N-(oxolan-2-ylmethyl)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]methylsulfanyl]-N-(oxolan-2-ylmethyl)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]methylthio]-N-(tetrahydrofurfuryl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H24N2O4S/c1-13-17(11-26-12-18(22)20-10-16-4-3-9-24-16)21-19(25-13)14-5-7-15(23-2)8-6-14/h5-8,16H,3-4,9-12H2,1-2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZMBCCRDFMVUWGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.14567842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)NCC3CCCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)NCC3CCCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.14567842 26 1 0 1 0 0 0 0 1 -1