2464255 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 16 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 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 2 2 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 31 31 31 3 4 7 16 19 24 15 30 31 10 13 15 19 41 19 23 11 15 32 12 33 34 14 35 36 14 37 38 39 40 17 18 20 42 21 43 22 44 22 45 46 24 25 47 26 27 28 48 29 49 30 50 30 51 52 53 54 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 10 7 15 11 32 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 9.1682 4.7906 10.1682 8.1682 7.4362 2.9945 9.1682 6.5702 5.5996 8.3022 8.3022 9.1682 10.0343 10.0343 7.4362 9.1682 10.0343 8.3022 5.7041 10.0343 8.3022 9.1682 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 10.2463 10.6449 10.6449 10.2463 6.5702 10.5712 7.7653 10.5712 7.7653 9.1682 3.5049 5.4191 2.8558 4.7602 2.1969 1.9352 1.3834 2.0648 0.4806 1.8873 0.4806 0.4806 0.4806 -3.376 1.4806 1.9806 0.486 1.9806 2.9806 3.4806 1.9806 2.9806 1.4806 -0.5194 -1.0194 -1.0194 1.4806 -2.0194 -2.0194 -2.5194 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 1.398 2.0882 2.8729 3.5632 2.6006 -0.7094 -0.7094 -2.3294 -2.3294 -3.1394 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 8 8 8 8 8 8 2 2 9 9 10 16 16 17 18 20 21 23 25 25 26 27 28 29 19 24 19 23 15 17 18 20 21 22 22 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001600000003C608000000000000001D000001E04104000000C2CC5DE06B39792C8140AAC0325727470C2F8B9612A3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-(benzenesulfonyl)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(benzenesulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(phenylsulfonyl)piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-besyl-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S2/c1-29-17-12-10-16(11-13-17)19-15-30-22(23-19)24-21(26)20-9-5-6-14-25(20)31(27,28)18-7-3-2-4-8-18/h2-4,7-8,10-13,15,20H,5-6,9,14H2,1H3,(H,23,24,26)/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUTYPVHYRISWDI-HXUWFJFHSA-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 2021.05.07 457.11299857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.11299857 31 1 1 0 0 0 0 0 1 -1