3239273 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 16 16 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 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 6 7 7 8 8 9 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 21 23 24 24 25 26 26 27 28 28 29 29 30 31 32 32 32 4 5 8 19 22 26 10 12 18 30 32 16 17 18 22 42 20 22 27 23 14 15 18 33 16 34 35 17 36 37 38 39 40 41 20 21 23 24 43 25 25 44 45 27 28 29 30 46 31 47 31 48 49 50 51 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 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 12.4939 6.4103 14.4939 12.4939 12.4939 7.9939 2.866 11.4939 7.9939 13.6892 6.4103 15.2987 9.4939 9.9939 9.9939 10.9939 10.9939 8.4939 13.4939 13.9939 13.9939 6.9939 14.9939 14.9939 15.4939 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2 9.1839 9.4113 10.1016 10.1016 9.4113 10.8863 11.5765 11.5765 10.8863 8.3039 13.6839 15.3039 16.1139 4.5981 4.5981 3.1951 1.69 1.4631 2.31 0.2649 1.9357 -2.1309 -0.7351 1.2649 -0.6011 2.1309 0.2649 1.1309 -1.5473 0.3262 -1.5473 0.2649 -0.6011 1.1309 -0.6011 1.1309 0.2649 0.2649 -0.6011 1.1309 1.1309 -0.6011 1.1309 0.2649 1.6309 0.6309 2.1309 0.1309 1.6309 0.6309 1.6309 0.8018 -0.8132 -1.2117 1.7415 1.343 -1.2117 -0.8132 1.343 1.7415 1.6679 1.6679 1.6679 0.2649 2.7509 -0.4891 0.3209 2.1679 1.3209 1.094 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 10 11 11 12 19 19 20 21 23 24 26 26 27 28 29 30 22 26 10 12 20 22 27 23 20 21 23 24 25 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800600000000000000000000000000162C000003C608000000000005801FE00001E04104000000D0CC1D60633D7B2C8140AAC0125727470C3F8BD613A3949983D3E7C988C66B2E4B99B84302C6CD113C8E827B440000A00400004200001200080000840000240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-<I>N</I>-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-methoxy-1,3-benzothiazol-2-yl)-1-piazthiol-4-ylsulfonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19N5O4S3/c1-29-13-5-6-14-16(11-13)30-20(21-14)22-19(26)12-7-9-25(10-8-12)32(27,28)17-4-2-3-15-18(17)24-31-23-15/h2-6,11-12H,7-10H2,1H3,(H,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JWVWYQTVJAVMCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.05991762 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19N5O4S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.05991762 32 0 0 0 0 0 0 0 1 -1