20861054 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 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 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 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 24 26 26 27 28 28 29 29 30 30 30 31 31 32 4 20 24 18 25 9 10 13 11 12 15 16 18 50 17 22 25 11 33 34 12 35 36 37 38 39 40 14 41 42 16 43 44 45 46 47 48 49 20 21 19 21 26 27 51 30 52 53 24 25 28 29 27 55 54 31 56 32 57 58 59 60 32 61 62 2 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 2 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 4 20 24 -1 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 12.1603 8.1041 13.0942 12.1603 4.207 2.7357 7.5872 11.6603 3.2526 4.4258 2.5169 3.6901 4.9427 5.8971 2 6.6328 11.0368 8.3229 9.2773 11.2593 10.0463 11.2265 13.2838 13.0613 12.6603 9.5091 10.5068 14.2743 13.8138 11.7898 15.0433 14.8115 3.5376 2.7598 4.7601 4.998 2.1826 1.9447 3.4051 4.1829 5.2277 4.4499 5.6121 6.3899 1.58 1.5439 2.42 6.9178 6.14 7.7228 9.9154 10.7826 10.723 10.6517 9.0562 14.4053 13.6689 12.302 12.139 11.2775 15.6351 15.2644 -0.8889 1.4139 2.2027 -1.8889 -0.997 -2.3516 -0.2392 1.3018 -0.6985 -1.9728 -1.3759 -2.6501 -0.3196 -0.6181 -3.029 0.0593 0.5199 0.4382 0.1397 -0.455 0.8423 2.2027 0.5199 -0.455 1.3018 -0.8758 -1.1752 0.8423 -1.1752 3.029 0.1397 -0.8758 -0.1479 -0.3223 -2.4949 -1.7341 -0.8538 -1.6145 -3.2007 -3.0264 0.231 0.0566 -1.1687 -0.9943 -2.5729 -3.4489 -3.4851 0.6099 0.4355 -0.8442 1.4483 2.6356 1.8408 -1.778 -1.2993 1.4483 -1.778 2.6797 3.5412 3.3782 0.3247 -1.2993 3 8 8 8 8 8 8 8 8 8 8 8 8 1 17 17 19 19 20 23 23 24 26 28 29 31 24 20 21 21 26 27 24 28 29 27 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 697 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB0004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C0000A880225525040C20000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-6,11-dioxo-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-piperazinyl)propyl]-6,11-dioxo-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-methylpiperazin-1-yl)propyl]-6,11-dioxobenzo[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-methylpiperazin-1-yl)propyl]-6,11-dioxobenzo[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-methylpiperazin-1-yl)propyl]-6,11-bis(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-6,11-diketo-N-[3-(4-methylpiperazino)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30N4O3S/c1-3-28-20-17-18(23(29)25-11-6-12-27-15-13-26(2)14-16-27)9-10-22(20)32(31)21-8-5-4-7-19(21)24(28)30/h4-5,7-10,17H,3,6,11-16H2,1-2H3,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVGSGNZIZNXVAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.20386201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCN(CC3)C)S(=O)C4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCN(CC3)C)S(=O)C4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.20386201 32 1 0 1 0 0 0 0 1 -1