46505641 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 16 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 22 22 22 23 23 25 25 26 26 27 27 28 28 30 30 31 31 32 32 33 33 34 34 35 36 36 36 38 38 38 39 39 39 20 21 24 29 36 37 38 37 14 15 16 17 19 20 20 21 23 24 30 61 12 13 18 40 14 41 42 15 43 44 45 46 47 48 17 49 50 51 52 53 54 55 21 22 56 24 57 58 25 26 27 59 28 60 29 62 29 63 31 32 33 64 34 65 35 66 35 67 37 68 69 70 39 71 72 73 74 75 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 19 8 21 22 56 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8.0413 4.8255 5.4641 8.1737 2.866 4.5981 7.7445 6.3776 6.5468 3.732 8.1604 8.9035 7.2093 8.6956 7.0014 7.5366 6.5856 8.3683 5.4641 7.0468 5.5686 4.5981 6.9535 4.5981 6.3657 7.948 6.7725 8.3548 7.767 3.732 2.866 4.5981 2.866 4.5981 3.732 7.5859 3.732 2.866 2 8.75 9.232 9.4784 6.5897 7.123 9.3152 8.7819 6.6728 6.4265 8.1562 7.6229 5.9659 6.4993 7.7618 8.4972 8.9747 5.4966 4.386 3.9875 5.7491 8.3125 3.1951 6.408 8.9714 2.3291 5.135 2.3291 5.135 8.0875 7.2215 7.0844 3.0781 3.4766 1.69 1.4631 2.31 1.3991 2.8308 -0.8328 6.0238 -5.3328 -5.3328 -1.5049 0.7604 2.3696 -0.8328 -3.4612 -2.792 -3.1521 -1.8139 -2.174 -0.5267 -0.2177 -4.4393 1.1672 1.5036 2.1617 0.6672 3.2832 -0.3328 4.0922 3.3877 5.0057 4.3012 5.1102 -1.8328 -2.3328 -2.3328 -3.3328 -3.3328 -3.8328 6.8328 -4.8328 -6.3328 -6.8328 -3.6528 -3.3178 -2.5598 -3.1738 -3.7661 -1.7922 -1.1999 -1.6482 -2.4062 -0.5051 0.0872 -0.2393 -0.8317 -4.5682 -5.0458 -4.3104 0.548 1.2498 0.5595 4.0274 2.8861 -0.5228 5.5073 4.366 -2.0228 -2.0228 -3.6428 -3.6428 7.1972 7.3344 6.4684 -6.9154 -6.2252 -6.2959 -7.1428 -7.3698 3 8 8 8 8 8 8 8 8 8 8 8 8 19 23 23 25 26 27 28 30 30 31 32 33 34 22 25 26 27 28 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 864 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8004000000000000000000000000001600000003C6080000000000000014000001E04100000000D2CE1980633CE83C004008C0225D258008208002522080888018E6CC88C663AC4F5BB9631286CD513C8E9A7BDD9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methyl-1-piperidyl)ethyl]-5-oxo-2-thioxo-imidazolidin-4-yl]acetyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methyl-1-piperidinyl)ethyl]-5-oxo-2-sulfanylidene-4-imidazolidinyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[[2-[1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[2-[1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxidanylidene-2-sulfanylidene-imidazolidin-4-yl]ethanoylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-[5-keto-1-(4-methoxyphenyl)-3-[2-(4-methylpiperidino)ethyl]-2-thioxo-imidazolidin-4-yl]acetyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36N4O5S/c1-4-38-28(36)21-5-7-22(8-6-21)30-26(34)19-25-27(35)33(23-9-11-24(37-3)12-10-23)29(39)32(25)18-17-31-15-13-20(2)14-16-31/h5-12,20,25H,4,13-19H2,1-3H3,(H,30,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IQYWFUHXKBTQGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.24064144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H36N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCC(CC3)C)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCC(CC3)C)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.24064144 39 1 0 1 0 0 0 0 1 -1