16018639 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 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 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 7 7 7 8 8 8 9 9 10 11 11 13 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 27 28 28 28 12 13 10 14 7 9 10 14 18 36 12 22 8 29 30 14 31 32 12 15 11 13 16 17 19 33 20 34 21 35 23 24 22 37 21 38 39 40 26 41 27 42 26 27 28 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 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 4.883 5.8169 3.0814 4.383 4.6419 3.2295 3.9491 4.5125 3.7595 5.383 6.0065 3.982 5.784 4.0786 2.769 6.997 6.5365 4.208 2 7.766 7.5342 2.2318 4.7714 3.2108 3.3403 4.3375 2.7769 2.9064 3.5053 3.4457 4.9563 5.0159 2.638 7.128 6.3916 5.2602 1.4083 8.3578 7.9871 1.7789 5.3896 2.8616 4.6867 2.1587 3.465 2.6374 2.3478 -4.4813 -1.3897 0.4122 -2.2907 1.1637 -4.7676 -1.3897 -0.5635 -3.0725 -2.2907 -3.0725 -4.0474 -4.0474 0.3375 -2.7502 -2.7502 -4.7676 2.0647 -3.4527 -3.4528 -4.4683 -4.4682 2.891 2.1394 3.8667 3.7919 3.0404 4.7676 -0.9568 -1.7516 -0.9964 -0.2016 -2.1441 -2.1442 -5.3704 1.1174 -3.2677 -3.2678 -4.8918 -4.8917 2.8446 1.6272 4.3042 3.0868 5.0366 5.3262 4.4986 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 11 11 13 15 16 17 18 18 19 20 23 24 25 25 12 22 12 15 13 16 17 19 20 21 23 24 22 21 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C608000058000000001D000001E04100000000C08C1DA043EC193C81008A8023577540082D020751A3008D83D3874D80860FAE0D591942108609600E8C9871888008E08000000000400001000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-(p-tolyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methylphenyl)-3-(6-oxo-5-pyrido[2,3-b][1,4]benzothiazepinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-methylphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methylphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methylphenyl)-3-(6-oxidanylidenepyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(6-ketopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-(p-tolyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19N3O2S/c1-15-8-10-16(11-9-15)24-20(26)12-14-25-18-6-4-13-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-11,13H,12,14H2,1H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CJQLSIOWCWLOKW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.11979803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CCN2C3=C(N=CC=C3)SC4=CC=CC=C4C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CCN2C3=C(N=CC=C3)SC4=CC=CC=C4C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.11979803 28 0 0 0 0 0 0 0 1 -1