24793045 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 16 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 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 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 30 30 30 25 30 9 16 14 7 20 21 24 12 13 14 15 19 23 10 11 31 12 32 33 13 34 35 36 37 38 39 15 17 18 19 20 40 22 41 42 21 43 44 23 45 46 25 26 27 28 47 29 48 29 49 50 51 52 53 1 1 1 1 2 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 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 4.1701 9.0146 9.8806 7.0659 4.9836 9.0146 8.044 11.6127 9.0146 8.1486 9.8806 8.1486 9.8806 9.0146 8.1486 9.8806 7.235 9.8806 10.7466 6.5659 5.5714 10.7466 11.6127 3.989 3.5823 3.4013 2.5878 2.4067 2 3.7634 8.4776 7.9365 7.538 10.4912 10.0927 7.538 7.9365 10.0927 10.4912 7.1061 9.3437 10.7466 5.7422 5.0141 10.7466 12.1496 3.6534 2.3356 2.0423 1.3834 4.3298 3.5112 3.197 -1.5911 2.1227 -2.3773 -3.5797 -3.4182 -0.8773 -3.3718 2.6227 1.1227 0.6227 0.6227 -0.3773 -0.3773 -1.8773 -2.3773 2.6227 -1.9706 3.6227 2.1227 -2.7137 -2.6092 4.1227 3.6227 -3.3137 -2.4001 -4.1227 -2.2956 -4.0182 -3.1046 -0.6776 1.4327 1.2053 0.515 0.515 1.2053 -0.2696 -0.9599 -0.9599 -0.2696 -1.3641 3.9327 1.5027 -2.0132 -2.3374 4.7427 3.9327 -4.6891 -1.7292 -4.5198 -3.0398 -0.4254 -0.1112 -0.9297 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 8 8 15 16 16 17 18 22 24 24 25 26 27 28 7 20 15 19 23 17 18 19 20 22 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C588000000000000001F000001E0404000000081CE1D606BE8793181408A901B5775606828820376A3028D83BFF6CDA0F66FAE4B59F9739A8E6C619DAE9C7BF54020000000000000020000000000000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2-methylsulfanylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[[2-(methylthio)phenoxy]methyl]-3-isoxazolyl]-[4-(3-pyridinyloxy)-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[[2-(methylthio)phenoxy]methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S/c1-30-21-7-3-2-6-20(21)27-15-18-13-19(24-29-18)22(26)25-11-8-16(9-12-25)28-17-5-4-10-23-14-17/h2-7,10,13-14,16H,8-9,11-12,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXAUKTCDLMMHFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=CC=CC=C1OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CSC1=CC=CC=C1OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 30 0 0 0 0 0 0 0 1 -1