4529974 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 16 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 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 4 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 22 23 23 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 21 26 16 24 7 8 12 32 15 16 51 20 23 24 9 13 33 10 14 34 11 35 36 11 37 38 39 40 15 41 42 43 44 45 46 47 48 49 50 17 18 19 20 52 22 53 21 22 54 27 55 56 25 26 28 29 57 58 59 30 60 31 61 31 62 63 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 7 4 9 13 33 3 1 8 4 10 14 34 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 10.8707 6.8146 11.8046 3.6531 6.2976 10.3708 3.9516 2.6773 3.2742 2 2.2984 4.6075 4.9273 2.3789 5.3432 7.0333 7.9878 8.7568 8.2195 9.7473 9.9698 9.2172 9.9369 11.3708 11.9942 11.7717 10.5002 12.9847 12.5243 13.7537 13.522 3.8719 4.3715 3.0973 3.7963 3.0356 1.4494 1.6237 2.2699 1.6836 4.3226 5.1003 5.063 5.5323 4.7917 1.7872 2.1939 2.9706 5.6282 4.8504 6.4333 8.6258 7.7667 9.3622 9.493 9.4335 11.0125 10.8495 9.9879 13.1157 12.3793 14.3455 13.9748 -1.657 0.6459 1.4346 -1.0877 -1.0073 0.5337 -0.1333 -1.3065 0.6024 -0.5708 0.3836 -1.3862 0.0855 -2.2609 -0.7088 -0.3299 -0.6284 0.0742 -1.6439 -0.2481 -1.2231 -1.9432 1.4347 0.5337 -0.2482 -1.2231 2.2609 0.0742 -1.9433 -0.6284 -1.6439 -2.0635 -0.5894 -1.7626 0.9368 1.1746 -0.2858 -1.0636 1.003 0.4631 -1.9368 -1.7624 -0.5195 0.2211 0.6905 -2.0759 -2.8526 -2.4459 -0.1582 -0.3326 -1.6122 0.6802 -2.0673 -2.5461 1.8676 1.0727 1.9116 2.7732 2.6102 0.6802 -2.5461 -0.4434 -2.0674 3 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 17 17 18 19 20 21 25 25 26 28 29 30 13 14 18 19 20 22 21 22 26 28 29 30 31 31 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethyl-1-piperidin-1-iumyl)ethyl]-5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2,6-dimethylpiperidin-1-ium-1-yl)ethyl]-5-ethyl-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O2S/c1-4-27-21-16-19(24(29)26-14-15-28-17(2)8-7-9-18(28)3)12-13-23(21)31-22-11-6-5-10-20(22)25(27)30/h5-6,10-13,16-18H,4,7-9,14-15H2,1-3H3,(H,26,29)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBPBZDHOTGPABU-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.22152345 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32N3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCC[NH+]3C(CCCC3C)C)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCC[NH+]3C(CCCC3C)C)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.22152345 31 2 0 2 0 0 0 0 1 -1