46903099 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 16 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 29 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 38 39 2 3 6 13 14 30 39 11 16 14 15 19 10 21 10 24 29 12 14 40 17 18 41 15 42 43 44 45 20 46 47 48 49 50 51 52 53 21 54 55 22 23 24 25 56 26 57 58 27 59 27 60 28 31 32 30 61 62 36 33 63 34 64 35 65 35 66 38 37 67 39 68 69 70 71 72 2 2 1 1 2 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 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 11 6 12 14 40 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 5.5146 6.4896 5.9485 2.5153 6.4429 4.6137 4.1137 5.2427 4.6969 5.5231 3.7127 2.9309 5.7372 3.4902 5.1137 4.6137 2 3.0799 3.6798 5.4797 4.2431 6.3457 5.4797 3.9058 7.2118 6.3457 7.2118 8.0778 4.6669 5.5176 8.0778 8.9438 8.9438 9.8098 9.8098 5.5924 6.5638 10.6759 7.0895 3.7821 2.8385 6.2958 6.1237 5.6723 4.9757 4.0031 4.4016 2.2265 1.4229 1.7735 2.4668 3.1723 3.693 3.236 3.1764 6.3457 4.9428 3.3107 7.7487 6.3457 4.4376 4.0598 7.5408 8.9438 8.9438 10.3468 5.1194 6.799 10.3659 11.2128 10.9859 7.7078 -1.4314 -1.6539 -2.3323 -0.2339 4.7517 -1.8652 0.3254 2.0825 3.6057 3.0424 -1.4314 -2.0548 -0.4564 -0.4564 0.3254 -2.8652 -1.6895 -3.0437 1.2264 -3.3652 2.0526 -2.8652 -4.3652 2.994 -3.3652 -4.8652 -4.3652 -4.8652 4.6053 5.131 -5.8652 -4.3652 -6.3652 -4.8652 -5.8652 6.1282 6.3652 -6.3652 5.5146 -2.0475 -1.4418 -0.7254 0.0283 0.5944 0.9299 -2.7576 -3.4478 -1.1124 -1.463 -2.2666 -3.1361 -3.6568 -2.9513 1.6593 0.8644 -2.2452 -4.6752 3.1679 -3.0552 -5.4852 5.1813 4.4794 -6.1752 -3.7452 -6.9852 -4.5552 6.529 6.9389 -6.9022 -6.6752 -5.8283 5.4682 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 11 20 20 21 22 23 25 26 28 28 30 31 32 33 34 36 37 30 39 10 21 10 24 12 22 23 24 25 26 27 27 31 32 36 33 34 35 35 37 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 911 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB80040000000000000000000000000016240000030600000058000000001F400001E04084000000D2CE5DE06BE8493080442AA03BD77D470C20C0435B20018D801BE7CC80E6632C4F53B973928E4C611D8A9879891C20EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-isopropyl-1,1-dioxo-2-[[4-(p-tolyl)phenyl]methyl]-1,2,5-thiadiazepan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-bis(oxidanylidene)-3-propan-2-yl-1,2,5-thiadiazepan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(2-furfuryl)triazol-4-yl]methyl]-3-isopropyl-1,1-diketo-2-[4-(p-tolyl)benzyl]-1,2,5-thiadiazepan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H33N5O4S/c1-21(2)28-29(35)32(18-26-19-33(31-30-26)20-27-5-4-15-38-27)14-16-39(36,37)34(28)17-23-8-12-25(13-9-23)24-10-6-22(3)7-11-24/h4-13,15,19,21,28H,14,16-18,20H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MJBQNSQAHLWSCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.22532572 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(C(=O)N(CCS3(=O)=O)CC4=CN(N=N4)CC5=CC=CO5)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(C(=O)N(CCS3(=O)=O)CC4=CN(N=N4)CC5=CC=CO5)C(C)C 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 2021.05.07 547.22532572 39 1 0 1 0 0 0 0 1 -1