46377925 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 16 8 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 24 25 26 28 28 28 29 29 29 14 15 20 27 28 27 8 9 13 15 19 20 21 47 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 40 41 42 43 16 17 44 18 45 19 20 46 22 23 25 48 26 49 25 26 27 50 51 29 52 53 54 55 56 1 1 2 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 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 48 49 50 51 52 53 54 55 56 4.5981 5.4641 2.866 4.5981 6.3301 5.4641 3.732 7.1962 6.3301 8.0622 7.1962 8.0622 5.4641 5.4641 4.5981 3.732 3.732 4.5981 5.4641 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 2 6.7976 7.5947 6.1181 5.7196 8.2742 8.6728 7.5947 6.7976 8.6728 8.2742 5.252 4.8535 5.6762 6.0747 3.1951 3.1951 6.001 3.1951 2.3291 5.135 2.3291 5.135 3.0781 3.4766 1.69 1.4631 2.31 3.5 -1 -5.5 -5.5 5.5 2 -1 5 6.5 5.5 7 6.5 5 4 2.5 2 1 0.5 1 -0.5 -2 -2.5 -2.5 -4 -3.5 -3.5 -5 -6.5 -7 4.525 4.525 7.0826 6.3923 4.9174 5.6077 7.475 7.475 6.3923 7.0826 5.5826 4.8923 3.4174 4.1077 2.31 0.69 0.69 -0.69 -2.19 -2.19 -3.81 -3.81 -7.0826 -6.3923 -6.4631 -7.31 -7.5369 8 8 8 8 8 8 8 8 8 8 8 8 6 6 15 16 17 18 21 21 22 23 24 24 15 19 16 17 18 19 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 519 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 1 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 00000371E07B30004000000000000000000000000000000000003C588000000000000001C000001E04100000000C08E5DA06BEC993C81408A80235F75C0082D020750A3008D839386CD80826FAE0F59986318864D401E8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-[2-(1-piperidyl)ethylsulfanyl]pyridine-3-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[oxo-[6-[2-(1-piperidinyl)ethylthio]-3-pyridinyl]methyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridin-3-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[6-(2-piperidinoethylthio)nicotinoyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H27N3O3S/c1-2-28-22(27)17-6-9-19(10-7-17)24-21(26)18-8-11-20(23-16-18)29-15-14-25-12-4-3-5-13-25/h6-11,16H,2-5,12-15H2,1H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JPUFXGJUUWNSTK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.17731291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.17731291 29 0 0 0 0 0 0 0 1 -1