44144211 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 16 9 8 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 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 2 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 32 32 33 35 35 35 36 36 37 37 38 38 39 40 40 41 3 4 18 22 39 26 34 12 13 15 34 35 64 10 11 14 42 12 43 44 13 45 46 47 48 49 50 16 51 52 17 19 23 24 18 53 20 21 54 21 26 55 25 30 28 56 29 57 26 27 32 34 31 59 31 60 33 58 61 33 62 63 36 65 66 37 38 39 67 40 68 41 41 69 70 2 2 1 1 1 2 2 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 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 10.7262 16.7871 11.2262 10.2262 10.7262 11.6029 7.1961 13.3348 5.4679 5.4641 6.3359 6.3282 7.2 4.6038 8.0602 3.7359 8.9663 9.8602 8.0602 9.8602 8.9663 11.5923 3.732 2.8718 11.5923 10.7262 12.4862 2.8641 2.0038 12.4862 2 13.3923 13.3923 12.4746 13.3233 14.1835 15.0552 14.1719 15.9154 15.0321 15.9038 4.9298 5.2498 4.8539 5.9392 6.7362 6.7249 5.9278 7.4143 7.8101 4.2071 5.0042 8.9734 7.5245 8.9734 4.2678 2.8742 12.479 2.8617 1.4681 1.4619 13.928 13.928 13.8753 13.1045 12.714 15.0624 13.6314 15.0249 16.4371 -2.5118 2.0728 -3.3778 -3.3778 0.4882 1.0128 -2.5359 1.0328 -3.5426 -2.5426 -4.0393 -2.0393 -3.5359 -4.0459 -2.0326 -3.5493 -2.5464 -2.0118 -0.991 -1.0118 -0.4771 -2.0118 -2.5493 -4.0526 -1.0118 -0.5118 -0.4771 -2.0526 -3.556 -2.5464 -2.556 -0.991 -2.0326 0.5228 2.0327 2.5427 2.0528 3.5426 2.5627 4.0526 3.5627 -3.2347 -1.9608 -2.6526 -4.5157 -4.5127 -1.5628 -1.5659 -4.1177 -3.4259 -4.5224 -4.5194 -3.1664 -0.6789 0.1428 -2.2372 -4.6726 -3.1664 -1.4326 -3.868 -2.248 -0.6789 -2.3447 0.729 2.6128 1.918 1.4328 3.8464 4.6726 3.8788 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 18 19 20 22 22 23 24 25 27 28 29 30 32 36 36 37 38 39 40 17 19 23 24 18 20 21 21 25 30 28 29 27 32 31 31 33 33 37 38 39 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07F39004000000000000000000000000000000000003C68C1820000000000915400001F04100000000D0CC1D80C30C183C0000A8802A5525070C20000250A100888990864C8082032E0959184210C608600E8C9871D89C09E88000080201400001000010040280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-benzyl-1-piperidyl)-N-[(3-fluorophenyl)methyl]-9,10,10-trioxo-thioxanthene-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-fluorophenyl)methyl]-9,10,10-trioxo-6-[4-(phenylmethyl)-1-piperidinyl]-1-thioxanthenecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-benzylpiperidin-1-yl)-<I>N</I>-[(3-fluorophenyl)methyl]-9,10,10-trioxothioxanthene-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-benzylpiperidin-1-yl)-N-[(3-fluorophenyl)methyl]-9,10,10-trioxothioxanthene-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3-fluorophenyl)methyl]-9,10,10-tris(oxidanylidene)-6-[4-(phenylmethyl)piperidin-1-yl]thioxanthene-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-benzylpiperidino)-N-(3-fluorobenzyl)-9,10,10-triketo-thioxanthene-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H29FN2O4S/c34-25-9-4-8-24(19-25)21-35-33(38)28-10-5-11-29-31(28)32(37)27-13-12-26(20-30(27)41(29,39)40)36-16-14-23(15-17-36)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,35,38) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NOLDDJBKHZLLEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.18320675 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H29FN2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)NCC6=CC(=CC=C6)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)NCC6=CC(=CC=C6)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.18320675 41 0 0 0 0 0 0 0 1 -1