3243406 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 16 8 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 2 2 3 3 4 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 5 18 19 10 15 10 16 17 21 22 29 30 13 14 17 20 22 11 12 13 31 32 14 33 34 35 36 37 38 16 39 40 41 42 18 43 44 20 45 46 21 23 24 47 48 49 25 26 27 50 28 51 29 52 29 53 54 55 56 2 1 1 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 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 18 19 -1 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 51 52 53 54 55 56 9.1885 14.2762 14.2762 10.1885 8.6885 6.1496 2.9136 11.6885 7.1007 13.6885 13.1885 13.1885 12.1885 12.1885 15.2273 15.2273 10.6885 10.1885 8.6885 7.6885 7.1007 6.1496 7.4097 5.3406 4.4271 5.4451 3.618 4.6361 3.7226 2 13.7711 13.0808 13.0808 13.7711 12.2961 11.6058 11.6058 12.2961 15.3562 15.8439 15.8439 15.3562 10.7711 10.0808 9.2711 8.5808 6.82 7.6013 7.9993 4.3622 6.0115 3.0516 4.7009 1.7478 1.4336 2.2522 -0.9926 -2.6676 -1.0496 -2.7246 -1.8586 -0.6265 2.7246 -1.8586 0.6825 -1.8586 -0.9926 -2.7246 -0.9926 -2.7246 -2.3586 -1.3586 -1.8586 -0.9926 -0.1265 -0.1265 -0.9355 0.3735 -1.8866 0.9613 0.5545 1.9558 1.1423 2.5436 2.1368 2.3179 -0.7805 -0.382 -3.3352 -2.9367 -0.382 -0.7805 -2.9367 -3.3352 -2.965 -2.2938 -1.4234 -0.7521 -0.7805 -0.382 0.0855 0.484 -2.0782 -2.4763 -1.695 -0.0621 2.208 0.8901 3.1602 2.8843 2.0657 1.7515 3 8 8 8 8 8 8 8 8 8 8 8 1 6 6 9 9 20 24 24 25 26 27 28 19 21 22 20 22 21 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 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001624000003C400000000000000001C000001E04000000000C0CE5DE06B28E9308144AA803A5725444C288202F6030089821BF4CD81F26B2E4B53BAF3928E6C611FEA98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N2O6S/c1-15-18(22-20(29-15)16-3-5-17(26-2)6-4-16)13-30(25)14-19(24)23-9-7-21(8-10-23)27-11-12-28-21/h3-6H,7-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IEBCDBFQYCBXAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.15115773 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)N3CCC4(CC3)OCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)N3CCC4(CC3)OCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.15115773 30 1 0 1 0 0 0 0 1 -1