5309201 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 16 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 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 4 4 4 5 5 5 6 6 6 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 16 16 17 18 18 19 19 20 21 21 22 23 24 24 24 25 27 27 28 28 29 29 30 22 25 17 26 8 9 12 10 11 13 15 17 50 20 26 54 10 31 32 11 33 34 35 36 37 38 14 39 40 16 41 42 15 43 44 45 46 47 48 49 18 19 21 20 51 22 23 52 23 53 25 26 27 28 29 55 30 56 30 57 58 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 1 2 1 1 1 2 2 1 1 1 1 1 2 2 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 13.1147 9.0586 14.0486 5.1614 3.6901 8.5416 12.6148 4.207 5.3802 3.4714 4.6445 5.8971 2.9544 6.8516 7.5872 2 9.2773 10.2317 11.0008 11.9913 10.4635 12.2138 11.4612 14.2382 14.0157 13.6148 15.2287 14.7683 15.9977 15.766 4.492 3.7142 5.7146 5.9524 3.137 2.8991 4.3595 5.1373 6.1821 5.4044 2.6694 3.4472 6.5666 7.3443 7.8722 7.0944 2.185 1.4083 1.815 8.6773 10.8698 10.0107 11.6062 12.3458 15.3597 14.6233 16.5895 16.2188 -0.4758 1.8271 2.6158 -0.5838 -1.9385 0.1739 1.7149 -0.2854 -1.5596 -0.9627 -2.237 0.0935 -2.6158 -0.205 0.4724 -2.3174 0.8513 0.5528 1.2554 0.9331 -0.4627 -0.0419 -0.762 0.9331 -0.0419 1.7149 1.2554 -0.7621 0.5528 -0.4627 0.2652 0.0909 -2.0817 -1.321 -0.4406 -1.2014 -2.7876 -2.6132 0.6441 0.4698 -3.1665 -2.9921 -0.7556 -0.5812 1.023 0.8487 -1.7257 -2.1324 -2.9092 -0.431 1.8614 -0.8861 -1.3648 2.2735 1.8614 -1.3649 0.7378 -0.8862 8 8 8 8 8 8 8 8 8 8 8 8 18 18 19 20 21 22 24 24 25 27 28 29 19 21 20 22 23 23 25 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07BB0004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-ethylpiperazin-1-yl)propyl]-6-oxo-5H-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-[3-(4-ethyl-1-piperazinyl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(4-ethylpiperazin-1-yl)propyl]-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-ethylpiperazin-1-yl)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-ethylpiperazin-1-yl)propyl]-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-ethylpiperazino)propyl]-6-keto-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N4O2S/c1-2-26-12-14-27(15-13-26)11-5-10-24-22(28)17-8-9-21-19(16-17)25-23(29)18-6-3-4-7-20(18)30-21/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,28)(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAIZGRHGTTXVLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.19329732 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.19329732 30 0 0 0 0 0 0 0 1 -1