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1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 12 6 13 15 43 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 9.8292 10.8041 10.2631 6.8298 10.7574 8.9282 8.4282 9.5572 9.0114 9.8376 2.866 8.0272 7.2454 10.0517 7.8047 6.3145 9.4282 8.9282 7.9943 5.5327 6.1655 8.0622 8.5576 7.1962 8.0622 8.2203 6.3301 7.1962 6.3301 5.4641 8.9815 4.5981 5.4641 9.8321 3.732 4.5981 3.732 9.9069 10.8784 11.404 2 2.866 8.0966 6.9221 7.7103 10.6103 10.4383 5.7374 9.9868 9.2902 9.1403 9.5388 7.5505 7.4909 5.1461 5.048 5.9193 6.7786 6.0731 5.5524 7.1962 8.5991 7.6252 5.7932 7.1962 8.7521 8.3744 4.5981 6.001 4.5981 3.1951 9.4339 11.1135 12.0223 1.69 1.4631 2.31 3.486 2.866 2.246 -1.4314 -1.6539 -2.3323 -0.2339 4.7517 -1.8652 0.3254 2.0825 3.6057 3.0424 -4.3652 -1.4314 -2.0548 -0.4564 -0.4564 -1.6895 0.3254 -2.8652 1.2264 -2.313 -0.7007 -3.3652 2.0526 -2.8652 -4.3652 2.994 -3.3652 -4.8652 -4.3652 -4.8652 4.6053 -4.3652 -5.8652 5.131 -4.8652 -6.3652 -5.8652 6.1282 6.3652 5.5146 -4.8652 -3.3652 -2.0475 -2.5839 -2.4651 -0.7254 0.0283 -1.463 0.5944 0.9299 -3.4478 -2.7576 1.6593 0.8644 -1.8283 -2.6996 -2.7977 -0.6083 -0.0876 -0.7931 -2.2452 -4.6752 3.1679 -3.0552 -5.4852 5.1813 4.4794 -3.7452 -6.1752 -6.9852 -6.1752 6.529 6.9389 5.4682 -4.3283 -5.1752 -5.4022 -3.3652 -2.7452 -3.3652 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 9 12 22 22 23 24 25 27 28 30 30 32 33 34 35 36 38 39 34 40 10 23 10 26 13 24 25 26 27 28 29 29 32 33 35 36 38 37 37 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 982 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80040000000000000000000000000016240000030600000058000000001F400001E04084000000D2CE5DE06BEC493080442AA03BD77D470C20C0435B20018D801BE7CC80E6632C4F5BB973928E4C611D8E9879891C20EC0000040000000008000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-isobutyl-1,1-dioxo-1,2,5-thiadiazepan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-bis(oxidanylidene)-1,2,5-thiadiazepan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3-(dimethylamino)phenyl]benzyl]-5-[[1-(2-furfuryl)triazol-4-yl]methyl]-3-isobutyl-1,1-diketo-1,2,5-thiadiazepan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H38N6O4S/c1-23(2)17-30-31(38)35(20-27-21-36(33-32-27)22-29-9-6-15-41-29)14-16-42(39,40)37(30)19-24-10-12-25(13-11-24)26-7-5-8-28(18-26)34(3)4/h5-13,15,18,21,23,30H,14,16-17,19-20,22H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FSQPYNIGXOWGHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.26752489 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H38N6O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC(=CC=C3)N(C)C)CC4=CN(N=N4)CC5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC(=CC=C3)N(C)C)CC4=CN(N=N4)CC5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.26752489 42 1 0 1 0 0 0 0 1 -1