4053617 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 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 21 26 16 24 8 9 12 32 15 16 51 18 23 24 10 11 13 33 10 34 35 11 36 37 38 39 40 41 14 42 43 44 45 46 15 47 48 49 50 17 19 20 19 21 52 22 53 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 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 53 54 55 56 57 58 59 60 61 62 63 11.2275 7.1713 12.1614 3.2742 6.6544 10.7275 2.6773 2.2984 3.9516 2 3.6531 4.0099 2.3789 4.9643 5.7 7.3901 8.3445 10.104 9.1135 8.5763 10.3266 9.574 10.2937 11.7275 12.351 12.1285 10.857 13.3415 12.881 14.1105 13.8787 3.0555 3.0973 2.2699 1.6836 4.5022 4.3278 1.4494 1.6237 3.6816 4.268 4.2949 3.5171 1.7872 2.1939 2.9706 4.6793 5.4571 5.985 5.2072 6.79 8.9826 8.1234 9.7189 9.8498 9.7902 11.3692 11.2062 10.3447 13.4725 12.7361 14.7023 14.3316 -0.4732 1.8296 2.6184 -0.5813 0.1765 1.7174 -2.4902 -0.8001 -1.317 -1.7545 -2.2714 0.096 -3.4446 -0.2024 0.4749 0.8538 0.5553 0.9356 1.2579 -0.4602 -0.0393 -0.7595 2.6184 1.7174 0.9356 -0.0394 3.4446 1.2579 -0.7595 0.5553 -0.4602 0.3944 -2.9463 -0.1807 -0.7206 -1.602 -0.8242 -1.4695 -2.2473 -2.8908 -2.3509 0.6466 0.4723 -3.2596 -4.0364 -3.6296 -0.7531 -0.5787 1.0255 0.8512 -0.4285 1.8639 -0.8836 -1.3623 3.0513 2.2565 3.0954 3.9569 3.7939 1.8639 -1.3624 0.7403 -0.8837 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 20 21 25 25 26 28 29 30 19 20 19 21 22 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 2021.05.07 622 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000D08C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-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 5-ethyl-N-[3-(4-methyl-1-piperidin-1-iumyl)propyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-<I>N</I>-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-keto-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O2S/c1-3-28-21-17-19(24(29)26-13-6-14-27-15-11-18(2)12-16-27)9-10-23(21)31-22-8-5-4-7-20(22)25(28)30/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,26,29)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCZRFLQTUISHKB-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 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)NCCC[NH+]3CCC(CC3)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)NCCC[NH+]3CCC(CC3)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 0 0 0 0 0 0 0 1 -1