3240530 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 16 16 8 8 8 7 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 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 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 30 31 31 32 4 5 6 22 10 11 17 15 16 17 18 20 19 20 21 20 23 25 30 13 14 17 33 15 34 35 16 36 37 38 39 40 41 19 42 43 44 45 23 24 25 27 26 28 46 30 29 47 31 48 29 49 50 32 32 51 52 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 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 10.0586 13.1488 7.3003 10.729 9.3882 9.3166 6.1391 4.5274 5.0274 12.1604 13.3546 7.8327 8.7842 7.6231 9.5262 8.365 7.0907 5.8311 4.837 5.3364 3.7183 10.8006 4.0274 2.7029 11.7522 3.3424 10.591 2 2.3219 12.4942 11.333 12.2846 7.9626 9.2735 8.4941 7.0486 7.2936 10.1007 9.8557 7.8758 8.6552 5.7664 6.4375 4.2308 4.9027 2.5182 3.5408 10.001 1.394 1.9088 11.203 12.7446 -1.1889 -0.7521 2.4705 -0.4469 -1.9309 -0.5185 1.1854 1.184 2.7228 -0.6456 -1.7246 0.8223 1.1297 -0.1555 0.4593 -0.8259 1.4927 0.2402 0.2393 1.7718 1.7718 -1.8593 2.7228 1.5395 -1.552 3.5076 -2.8371 2.3082 3.2988 -2.2224 -3.5076 -3.2002 1.4286 1.5106 1.6776 0.0778 -0.6807 0.226 0.9845 -1.2068 -1.3738 -0.3764 0.1111 0.1092 -0.3772 0.9477 4.095 -3.0277 2.177 3.7612 -4.1138 -3.6158 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 10 11 21 21 22 22 23 24 25 26 27 28 30 31 10 11 20 21 20 23 25 30 23 24 25 27 26 28 30 29 31 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000600000000000000000000000000162C580003C608000000016005801FE00001E04004000000D08C1D60431D1B70C1002A80125727470C2803D2112A009D83D3874988868B2C0999194200C688702C8C8271400000A00000000200001200000000040000240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-piperidyl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-piperidinyl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-(1-piazthiol-4-ylsulfonyl-4-piperidyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N6O3S2/c28-20(27-13-12-26-17-6-2-1-4-15(17)22-21(26)27)14-8-10-25(11-9-14)32(29,30)18-7-3-5-16-19(18)24-31-23-16/h1-7,14H,8-13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GSSFOYNEDBNZSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 468.10383087 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N6O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 468.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(=O)N2CCN3C2=NC4=CC=CC=C43)S(=O)(=O)C5=CC=CC6=NSN=C65 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(=O)N2CCN3C2=NC4=CC=CC=C43)S(=O)(=O)C5=CC=CC6=NSN=C65 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 468.10383087 32 0 0 0 0 0 0 0 1 -1