60474586 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 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 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 17 18 19 20 21 21 22 22 23 23 24 25 25 27 27 27 28 28 28 19 20 16 24 27 26 28 15 16 44 18 20 9 10 12 29 10 11 13 30 11 14 31 32 33 34 35 13 36 37 38 39 15 40 41 42 43 17 18 45 46 19 47 21 22 23 24 48 25 49 26 26 50 51 52 53 54 55 56 1 1 2 1 1 1 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 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 7 9 10 12 29 3 1 8 10 11 13 30 3 1 9 7 11 14 31 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 6.3904 8.7251 4.6239 2.8746 10.2949 7.2238 13.509 13.7678 12.1363 13.0312 11.7943 14.9079 15.1668 11.7137 10.7175 9.2987 8.876 7.8798 7.3648 6.3033 5.4461 5.4636 4.5715 4.6064 3.7143 3.7318 3.7667 2 13.5271 13.7538 12.5683 13.349 12.4181 11.6 11.2085 14.713 15.5019 15.7607 15.3617 11.6596 12.3125 10.7715 10.1186 10.6505 8.822 9.4749 7.6071 6.0058 4.5607 3.1721 4.086 3.2352 3.4474 1.6994 1.4577 2.3006 -2.9641 -0.5193 1.0619 0.0922 -1.2513 -1.5772 1.2405 2.2064 0.6485 3.1891 1.5882 0.7317 1.6976 -0.2578 -0.345 -1.3384 -2.2447 -2.3319 -3.1891 -1.9679 -1.4529 -0.453 -1.9377 0.062 -1.4226 -0.4228 1.5769 -0.3926 0.6208 1.5866 0.2037 3.7214 3.281 2.177 1.385 0.1431 0.5539 1.5198 2.2862 -0.8754 -0.4183 0.2727 -0.1845 -1.7592 -2.8624 -2.4052 -3.7598 -0.1524 -2.5576 -1.7232 2.1083 1.8962 1.0454 0.1497 -0.6932 -0.9348 8 8 8 8 3 3 3 8 8 8 8 8 8 8 1 1 6 6 7 8 9 18 21 21 22 23 24 25 19 20 18 20 12 13 14 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001E304000030600000000000000001C000001E04100000000D0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0D20EA0000100000040004000060000208001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-(2-norbornan-2-ylethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(2-norbornyl)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O3S/c1-26-19-6-5-17(11-20(19)27-2)22-24-18(13-28-22)12-21(25)23-8-7-16-10-14-3-4-15(16)9-14/h5-6,11,13-16H,3-4,7-10,12H2,1-2H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KVKVLNQMYSTBTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.18206393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCC3CC4CCC3C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCCC3CC4CCC3C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.18206393 28 3 0 3 0 0 0 0 1 -1