59989052 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 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 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 2 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 25 25 26 27 27 28 28 29 29 30 24 25 14 17 14 23 24 10 11 12 24 26 8 9 14 31 10 32 33 11 34 35 36 37 38 39 13 40 41 15 42 43 16 44 45 18 19 22 46 47 20 48 21 49 23 50 23 51 52 53 54 26 27 28 29 55 30 56 30 57 58 1 1 1 1 2 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 2 1 1 1 1 1 1 2 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 56 57 58 4.6783 14.2619 14.2619 6.2619 10.7619 4.6783 12.7619 12.2619 12.2619 11.2619 11.2619 9.7619 9.2619 13.7619 8.2619 7.7619 15.2619 6.7619 8.2619 6.2619 7.7619 15.7619 6.7619 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 7.6793 8.3695 15.8445 15.1542 6.4519 8.8819 5.6419 8.0719 15.2249 16.0719 16.2988 2.866 2.866 1.4631 1.4631 3.3358 -2.6651 -0.933 2.5311 -1.799 1.7264 -1.799 -2.6651 -0.933 -2.6651 -0.933 -1.799 -0.933 -1.799 -0.933 -0.067 -2.6651 -0.067 0.799 0.799 1.6651 -3.5311 1.6651 2.5311 3.0311 2.0311 3.5311 1.5311 3.0311 2.0311 -1.2621 -3.2756 -2.8771 -0.721 -0.3224 -2.8771 -3.2756 -0.3224 -0.721 -2.0111 -2.4096 -0.721 -0.3224 -1.1451 -1.5436 -2.453 -2.0545 -0.6039 0.799 0.799 2.202 -3.8411 -4.068 -3.2211 4.1511 0.9111 3.3411 1.7211 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 16 16 18 19 20 21 25 25 26 27 28 29 24 25 24 26 18 19 20 21 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C608000000000005801F400001E04000000000D0CE1DE0632CFB3081408AC0324F24C0083F8A0612A3848983D3E6C980C26B2E4B19B8E302864C011C8E807B4C0A00E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[4-(1,3-benzothiazol-2-yloxy)phenyl]propyl]isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H28N2O3S/c1-2-28-23(27)19-13-16-26(17-14-19)15-5-6-18-9-11-20(12-10-18)29-24-25-21-7-3-4-8-22(21)30-24/h3-4,7-12,19H,2,5-6,13-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPBOSXISLJYDLJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.18206393 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1CCN(CC1)CCCC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1CCN(CC1)CCCC2=CC=C(C=C2)OC3=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 2021.10.14 424.18206393 30 0 0 0 0 0 0 0 1 -1