24892573 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 17 16 16 8 8 8 8 8 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 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 4 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 19 19 20 20 21 22 22 22 23 23 23 24 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 33 34 34 34 64 5 6 16 19 18 20 17 24 33 25 34 12 17 18 15 22 23 18 21 13 35 36 15 37 38 16 17 39 40 41 42 43 44 26 27 21 24 25 45 46 47 48 49 50 28 29 30 51 31 52 29 53 54 32 55 32 56 57 58 59 60 61 62 63 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 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 5.2094 7.7988 3.2152 4.7988 7.7988 7.7988 1.403 1.403 4.7988 7.7988 3.2152 5.2988 6.2988 6.2988 6.7988 6.7988 5.2988 3.7988 8.7988 2.269 2.269 8.2988 8.2988 1.403 1.403 9.2988 9.2988 0.5369 0.5369 10.2988 10.2988 10.7988 0.5369 0.5369 5.4065 4.7162 6.1912 6.8814 6.8814 6.1912 6.9065 6.2162 6.2162 6.9065 8.8358 8.6088 7.7619 7.7619 8.6088 8.8358 8.9888 8.9888 0 0 10.6088 10.6088 11.4188 0.8469 0 0.2269 0.2269 0 0.8469 6.2094 0 3.9013 6.438 3.9013 2.9013 4.9013 7.6333 3.6333 5.6333 7.3654 4.8286 6.4994 6.4994 4.7673 7.3654 3.9013 4.7673 5.6333 3.9013 6.1333 5.1333 8.2314 6.4994 6.6333 4.6333 4.7673 3.0352 6.1333 5.1333 4.7673 3.0352 3.9013 8.1333 3.1333 7.1099 6.7114 5.8888 6.2873 4.9794 5.3779 7.976 7.5774 3.6892 3.2907 7.9214 8.7683 8.5414 6.1894 5.9624 6.8094 5.3042 2.4983 6.4433 4.8233 5.3042 2.4983 3.9013 8.6703 8.4433 7.5964 3.6703 2.8233 2.5964 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 19 19 20 20 21 24 25 26 27 28 30 31 18 20 18 21 26 27 21 24 25 28 29 30 31 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 724 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380064000000000000000000000000016000000030600000000000005801F400001E0400000000080CC5D606B3D7B308140AAC0125727474C3F8A961683809983F2F4C988E26A2E4F99B8530286EC71BF8E827D050030001000006000031000200000C00006200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-<I>N</I>-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-<I>N</I>-[3-(dimethylamino)propyl]propanamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(phenylsulfonyl)propanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-besyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propionamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29N3O5S2.ClH/c1-25(2)14-8-15-26(20(27)13-16-33(28,29)17-9-6-5-7-10-17)23-24-21-18(30-3)11-12-19(31-4)22(21)32-23;/h5-7,9-12H,8,13-16H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZFLLYUEIZUHFY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.1315411 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H30ClN3O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN(C1=NC2=C(C=CC(=C2S1)OC)OC)C(=O)CCS(=O)(=O)C3=CC=CC=C3.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCCN(C1=NC2=C(C=CC(=C2S1)OC)OC)C(=O)CCS(=O)(=O)C3=CC=CC=C3.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.1315411 34 0 0 0 0 0 0 0 2 -1