71490868 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 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 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 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 17 18 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 26 27 27 29 29 29 20 22 15 16 14 15 28 29 9 13 15 14 20 39 20 21 10 14 30 11 31 32 12 33 34 13 35 36 37 38 17 18 19 40 41 42 43 44 45 46 47 48 22 23 49 24 25 26 50 27 51 28 52 28 53 54 55 56 1 1 1 1 2 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 6 14 10 30 2 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 4.7906 10.0343 7.4362 8.3022 2.9945 9.1682 6.5702 5.5996 8.3022 8.3022 9.1682 10.0343 10.0343 7.4362 9.1682 10.0343 10.0343 11.0343 9.0343 5.7041 4.6215 4.1215 4.2147 4.8025 3.2202 4.3958 2.8135 3.4013 2 8.3022 8.0902 7.6916 9.5668 8.7697 10.6449 10.2463 10.2463 10.6449 6.5702 9.4143 10.0343 10.6543 11.0343 11.6543 11.0343 9.0343 8.4143 9.0343 3.5049 5.4191 2.8558 4.7602 2.1969 1.9352 1.3834 2.0648 1.8873 -0.0194 0.4806 -0.0194 -3.376 1.4806 1.9806 0.486 1.9806 2.9806 3.4806 2.9806 1.9806 1.4806 0.4806 -1.0194 -2.0194 -1.0194 -1.0194 1.4806 0.2781 1.1442 -0.6354 -1.4444 -0.7399 -2.358 -1.6535 -2.4625 -3.4806 1.3606 3.5632 2.8729 3.9555 3.9555 2.8729 3.5632 1.398 2.0882 2.6006 -2.0194 -2.6394 -2.0194 -1.6394 -1.0194 -0.3994 -0.3994 -1.0194 -1.6394 1.209 -1.3796 -0.2383 -2.8596 -1.7183 -2.864 -3.5454 -4.0972 8 8 8 8 5 8 8 8 8 8 8 8 1 1 8 8 9 21 23 23 24 25 26 27 20 22 20 21 14 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C400000000000000001C000001E04100000000C6CC5DE06B39F93C81408AC0325727C0082F8A9612A39098835BE2C988C66B2A4B93B9C30286CD71388A82798D8830E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl (2R)-2-[[4-(4-methoxyphenyl)thiazol-2-yl]carbamoyl]piperidine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[[4-(4-methoxyphenyl)-2-thiazolyl]amino]-oxomethyl]-1-piperidinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl (2<I>R</I>)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl (2R)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl (2R)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[4-(4-methoxyphenyl)thiazol-2-yl]carbamoyl]piperidine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27N3O4S/c1-21(2,3)28-20(26)24-12-6-5-7-17(24)18(25)23-19-22-16(13-29-19)14-8-10-15(27-4)11-9-14/h8-11,13,17H,5-7,12H2,1-4H3,(H,22,23,25)/t17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVSGAJZGYXALOR-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.17222752 29 1 1 0 0 0 0 0 1 -1