59989030 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 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 24 24 25 26 26 27 27 28 28 29 23 24 13 16 14 15 13 10 11 12 23 25 8 9 13 30 10 31 32 11 33 34 35 36 37 38 14 39 40 41 42 17 18 43 44 45 21 46 22 47 20 21 22 23 48 49 50 51 25 26 27 28 52 29 53 29 54 55 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 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 4.6783 14.2619 8.2619 14.2619 10.7619 4.6783 12.7619 12.2619 12.2619 11.2619 11.2619 9.7619 13.7619 9.2619 7.7619 15.2619 8.2619 6.7619 6.7619 6.2619 7.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 13.0719 12.1542 12.8445 12.8445 12.1542 10.6793 11.3695 11.3695 10.6793 9.1793 9.8695 9.8445 9.1542 15.2619 15.8819 15.2619 8.8819 6.4519 6.8445 6.1542 8.0719 5.6419 2.866 2.866 1.4631 1.4631 2.9028 -3.0981 -1.366 -1.366 -2.232 1.2933 -2.232 -3.0981 -1.366 -3.0981 -1.366 -2.232 -2.232 -1.366 -0.5 -3.0981 0.366 -0.5 1.232 2.0981 1.232 0.366 2.0981 2.5981 1.5981 3.0981 1.0981 2.5981 1.5981 -2.769 -3.7087 -3.3101 -1.154 -0.7554 -3.3101 -3.7087 -0.7554 -1.154 -2.4441 -2.8426 -1.154 -0.7554 -3.7181 -3.0981 -2.4781 0.366 -1.0369 2.3101 2.7087 1.769 0.366 3.7181 0.4781 2.9081 1.2881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 15 15 17 18 19 19 24 24 25 26 27 28 23 24 23 25 17 18 21 22 21 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 518 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C608000000000005801F400001E04000000000D0CE1DE0632CFB3081408AC0324F24C0083F8A0612A3848983D3E6C980E26B2E4B19B873828E4C011F8E807B4C0800E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]ethyl]isonipecotic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N2O3S/c1-27-23(26)18-10-12-25(13-11-18)14-15-28-19-8-6-17(7-9-19)16-22-24-20-4-2-3-5-21(20)29-22/h2-9,18H,10-16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CMLMEBPFTNCLDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.16641387 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.16641387 29 0 0 0 0 0 0 0 1 -1