46505386 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 6 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 29 30 30 31 31 32 32 34 34 35 35 37 37 37 38 38 38 39 39 39 20 21 24 33 37 33 36 39 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 33 31 32 34 64 35 65 36 66 36 67 38 68 69 70 71 72 73 74 75 2 2 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 9.5948 6.0746 8.1482 6.9687 8.7007 2.5878 10.5048 8.3347 7.8347 6.5659 11.6804 12.0871 10.6858 11.4993 10.0981 9.917 8.9225 12.2682 7.3347 8.6437 7.0257 6.7469 7.8347 7.1537 6.9687 8.7007 6.9687 8.7007 7.8347 5.5714 5.1646 4.9836 7.8347 4.1701 3.989 3.5823 6.9687 6.1027 2 11.4282 12.5178 12.6011 10.8567 10.1286 11.3284 12.0566 9.6674 9.5841 9.7461 10.4743 9.0934 8.3652 12.7697 12.6326 11.7666 7.6162 6.2329 6.3162 6.4318 9.2377 6.818 6.4318 9.2377 5.529 5.2357 3.9179 3.6246 7.1807 7.5793 5.7927 5.5657 6.4127 2.5016 1.6356 1.4984 0.5391 0.5391 3.6262 -4.2397 -4.2397 3.9126 3.3126 1.7991 0.2603 4.3307 4.9307 4.0171 5.0352 3.2081 4.2262 2.5036 2.6082 5.7397 1.7991 0.8481 0.8481 2.6082 -0.7397 3.5217 -1.2397 -1.2397 -2.2397 -2.2397 -2.7397 4.2262 3.3126 5.0352 -3.7397 3.2081 4.9307 4.0171 -5.2397 -5.7397 4.7216 5.4971 3.5712 4.3638 5.6312 5.307 2.6121 2.9363 4.6722 3.8795 1.9076 2.2318 3.2041 2.88 5.3753 6.2413 6.1041 2.3516 2.9549 2.1622 -0.9297 -0.9297 4.8971 -2.5497 -2.5497 2.8111 5.6016 2.6417 5.4323 -5.8223 -5.132 -5.2028 -6.0497 -6.2766 5.086 5.2232 4.3572 3 8 8 8 8 8 8 8 8 8 8 8 8 19 23 23 25 26 27 28 30 30 31 32 34 35 22 25 26 27 28 29 29 31 32 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 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-[4-[2-(4-methoxyanilino)-2-oxo-ethyl]-3-[2-(4-methyl-1-piperidyl)ethyl]-5-oxo-2-thioxo-imidazolidin-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methyl-1-piperidinyl)ethyl]-5-oxo-2-sulfanylidene-1-imidazolidinyl]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-keto-4-[2-keto-2-(p-anisidino)ethyl]-3-[2-(4-methylpiperidino)ethyl]-2-thioxo-imidazolidin-1-yl]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36N4O5S/c1-4-38-28(36)21-5-9-23(10-6-21)33-27(35)25(19-26(34)30-22-7-11-24(37-3)12-8-22)32(29(33)39)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 FJAWSIBNLDKSRU-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)N2C(=O)C(N(C2=S)CCN3CCC(CC3)C)CC(=O)NC4=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)N2C(=O)C(N(C2=S)CCN3CCC(CC3)C)CC(=O)NC4=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