59823 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 16 9 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 16 18 29 14 47 17 22 11 12 13 8 15 16 16 19 9 10 30 11 31 32 12 33 34 35 36 37 38 14 39 40 17 41 42 43 44 45 46 19 20 21 23 48 24 49 25 26 24 50 51 27 52 28 53 29 54 29 55 1 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 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 14 3 13 17 41 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 4.6783 12.7619 9.7619 10.7619 7.7619 6.2619 4.6783 6.7619 6.2619 7.7619 6.7619 8.2619 8.2619 9.2619 6.7619 5.2619 9.7619 3.732 3.732 2.866 2.866 11.2619 2 2 12.2619 10.7619 12.7619 11.2619 12.2619 6.1419 5.7869 5.7869 8.3445 7.6542 6.1793 6.8695 8.7368 8.7368 7.6793 8.3695 9.8819 7.2988 7.0719 6.2249 9.1793 9.8695 10.3819 2.866 2.866 1.4631 1.4631 12.5719 10.1419 13.3819 10.9519 4.2018 -4.3971 0.799 -0.933 0.799 3.3971 2.5924 2.5311 1.6651 2.5311 0.799 1.6651 -0.067 -0.067 4.2631 3.3971 -0.933 3.8971 2.8971 4.3971 2.3971 -1.799 3.8971 2.8971 -1.799 -2.6651 -2.6651 -3.5311 -3.5311 2.5311 2.0636 1.2665 2.7431 3.1417 0.587 0.1885 1.2665 2.0636 -0.279 -0.6776 -0.067 3.9531 4.8001 4.5731 -1.1451 -1.5436 0.799 5.0171 1.7771 4.2071 2.5871 -1.2621 -2.6651 -2.6651 -4.068 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 14 18 18 19 20 21 22 22 23 25 26 27 28 16 18 16 19 3 19 20 21 23 24 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000001600000003C608000000000005801F400001F0400080000083CE1D60E33D7B3081608A4012462640083F8A9612A3849983C3E6C988F36A2E4F99B863828EEC013DBE8279040000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]-1-piperidyl]-3-(4-fluorophenoxy)propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]-1-piperidinyl]-3-(4-fluorophenoxy)-2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-fluoranylphenoxy)propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidino]-3-(4-fluorophenoxy)propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IGMKTIJBFUMVIN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.17297642 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26FN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.17297642 29 1 0 1 0 0 0 0 1 -1