24892626 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 17 16 16 8 8 8 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 2 2 2 2 3 3 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 27 29 29 31 31 32 33 33 33 34 34 34 35 35 36 36 37 37 38 39 39 39 72 4 5 7 16 30 31 28 11 12 23 28 30 29 33 34 30 32 13 40 41 14 42 43 15 44 45 15 17 18 21 22 19 46 20 47 20 48 49 26 50 27 51 25 52 53 26 27 28 29 54 55 56 57 58 59 32 35 36 60 61 62 63 64 65 37 66 38 67 38 39 68 69 70 71 1 2 2 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 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 6.9124 4.9338 11.0378 5.4338 4.4338 8.3979 4.0678 9.264 10.996 10.233 4.0678 3.2018 3.2018 2.3358 2.3358 5.7998 1.4418 1.4418 0.5357 0.5357 5.7998 6.6659 9.264 7.5319 10.13 6.6659 7.5319 8.3979 10.13 10.13 11.7048 11.2048 10.996 11.862 12.7048 11.7048 13.2048 12.7048 14.2048 4.6784 4.2798 2.8032 3.6003 3.6003 2.8032 1.449 1.449 0 0 5.2629 6.6659 9.0519 8.6534 10.342 10.7406 6.6659 8.0688 9.9179 9.5194 11.616 10.996 10.376 11.552 12.399 12.172 13.0148 11.3948 13.0148 14.2048 14.8248 14.2048 7.9124 0 7.1119 5.517 7.9779 6.2458 4.1119 7.6119 5.6119 8.6119 4.1232 8.6119 7.1119 9.1119 7.6119 8.6119 6.6119 7.0772 9.1465 7.591 8.6327 5.6119 7.1119 6.6119 5.6119 7.1119 5.1119 6.6119 5.1119 8.1119 5.1119 4.78 3.9139 9.6119 8.1119 4.78 3.0479 3.9139 3.0479 3.9139 8.5042 9.1945 6.6369 6.6369 9.5868 9.5868 6.4572 9.7665 7.279 8.9448 5.3019 7.7319 7.1945 6.5042 6.5293 7.2195 4.4919 6.9219 8.6945 8.0042 9.6119 10.2319 9.6119 7.5749 7.8019 8.6488 5.3169 2.511 2.511 3.2939 3.9139 4.5339 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 14 14 15 16 16 17 18 19 21 22 24 24 31 31 32 35 36 37 30 31 30 32 15 17 18 21 22 19 20 20 26 27 26 27 32 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 902 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0006400000000000000000000000001600000003C60C1000000000058B1F400001E04004000000C08C1DE0433D1B308100AAC0325727470C3F0B9650A3849983D3864D88820B2E0DD91842108688702C8C9A71888808E98000080001001003000010000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydro-1<I>H</I>-isoquinolin-2-ylsulfonyl)-<I>N</I>-[3-(dimethylamino)propyl]-<I>N</I>-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H32N4O3S2.ClH/c1-21-9-14-26-27(19-21)37-29(30-26)33(17-6-16-31(2)3)28(34)23-10-12-25(13-11-23)38(35,36)32-18-15-22-7-4-5-8-24(22)20-32;/h4-5,7-14,19H,6,15-18,20H2,1-3H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KCBOUHQOBPIIQM-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.1682610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H33ClN4O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 585.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.1682610 39 0 0 0 0 0 0 0 2 -1