57863852 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 7 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 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 12 17 18 25 26 8 9 12 10 11 13 16 18 10 27 28 11 29 30 31 32 33 34 14 35 36 37 38 39 16 40 41 17 20 19 21 22 42 43 44 23 45 24 46 25 47 25 48 49 50 51 1 1 2 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 2 1 1 2 1 1 1 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 5.9334 3.9444 8.8248 8.0158 3.7634 2.5878 7.2067 4.1701 2.7688 3.5823 2.181 4.3511 2 5.3457 6.928 7.5158 8.5158 8.0158 8.0158 9.1035 7.1497 8.8818 7.1497 8.8818 8.0158 7.1497 4.6841 4.6008 2.2116 2.9397 4.1396 3.4114 1.667 1.7504 2.5016 1.6356 1.4984 5.9029 5.1748 7.4852 6.7571 9.6051 9.468 8.602 6.6128 9.4187 6.6128 9.4187 6.8397 6.6128 7.4597 1.4014 1.1923 -0.2542 -4.8419 2.9149 4.5329 -0.2542 3.8284 2.8104 4.6374 3.6194 2.1059 5.3419 2.2104 1.5059 0.6969 0.6969 -0.8419 -1.8419 1.5059 -2.3419 -2.3419 -3.3419 -3.3419 -3.8419 -5.3419 3.4817 4.2744 2.5386 2.2144 4.9092 5.2334 3.9661 3.1734 5.7064 5.8435 4.9775 2.4822 2.8064 1.7777 2.1019 1.1415 2.0075 1.8703 -2.0319 -2.0319 -3.6519 -3.6519 -4.805 -5.6519 -5.8789 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 16 19 19 21 22 23 24 17 18 16 18 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001E04000000000C0CC5DE06B28693081448A803A57254048288202F6030089821BF4CD80E66B2E4B53B9F3928E4C611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone 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]methylthio]-1-(4-methyl-1-piperazinyl)ethanone 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]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone 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]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone 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]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylthio]-1-(4-methylpiperazino)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H25N3O3S/c1-14-17(12-26-13-18(23)22-10-8-21(2)9-11-22)20-19(25-14)15-4-6-16(24-3)7-5-15/h4-7H,8-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QAGTXEFLPRXYRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.16166284 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H25N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N3CCN(CC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N3CCN(CC3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.16166284 26 0 0 0 0 0 0 0 1 -1