5002 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 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 26 27 15 18 13 20 25 52 7 8 11 9 10 12 12 17 9 28 29 10 30 31 34 35 32 33 13 36 37 14 38 39 15 16 19 21 40 18 23 24 22 41 25 42 43 22 44 45 26 46 27 47 48 49 27 50 51 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 2 1 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 4.883 2.7769 3.4697 3.0814 3.9491 5.383 2.518 4.0786 2.9519 4.5125 2.6475 4.383 3.2108 3.7595 3.982 2.769 6.0065 5.784 3.2295 3.3403 2 2.2318 6.997 6.5365 2.9064 7.766 7.5342 2.0742 2.0146 4.6754 4.0168 4.9563 5.0159 2.3551 3.0137 2.2037 2.1441 3.6547 3.7142 2.638 3.3744 3.7841 3.8437 1.4083 1.7789 7.128 6.3916 2.4626 2.403 8.3578 7.9871 3.2007 -5.1737 2.348 4.9014 -0.2802 -2.0821 -2.9831 -1.1064 -0.3549 -2.0074 -1.2559 0.6208 -2.9831 1.447 -3.7649 -4.7398 -3.4426 -3.7649 -4.7399 -5.46 3.1742 -4.1452 -5.1607 -3.4426 -5.46 4.0752 -4.1452 -5.1607 -0.6735 -1.4683 -0.187 0.262 -1.6888 -0.894 -2.1753 -2.6243 1.0537 0.2589 1.0141 1.809 -2.8366 -6.0628 2.7413 3.5362 -3.9601 -5.5841 -2.8366 -6.0629 4.5081 3.7133 -3.9602 -5.5842 5.46 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 16 17 17 18 19 21 23 24 26 15 16 19 21 18 23 24 22 22 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B30004000000000000000000000000000000000003C6080000400000000014000001E04000800000C08E1D80631C183000608A00226626400820001200A1009881C2864980B70A2A09991972008608000BBC8071080000E00000000000401000000000000080200000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-[4-(6-benzo[b][1,4]benzothiazepinyl)-1-piperazinyl]ethoxy]ethanol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazino)ethoxy]ethanol InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 URKOMYMAXPYINW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 383.166748 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H25N3O2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 383.5071 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 73.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 383.166748 27 0 0 0 0 0 0 0 1 1