44144200 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 16 8 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 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 4 5 6 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 37 37 38 38 39 2 3 18 22 26 34 36 39 12 13 15 34 35 62 10 11 14 40 12 41 42 13 43 44 45 46 47 48 16 49 50 17 19 23 24 18 51 20 21 52 21 26 53 25 28 29 54 30 55 26 27 32 34 33 56 31 57 31 58 59 33 60 61 36 63 64 37 38 65 39 66 67 2 2 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 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 10.7262 11.2262 10.2262 10.7262 11.6029 15.1016 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 12.4862 2.8641 2.0038 2 13.3923 13.3923 12.4746 13.3233 14.1835 14.2765 15.2522 15.7621 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 13.811 15.4978 16.3794 -2.3643 -3.2303 -3.2303 0.6357 1.1603 2.2941 -2.3884 1.1803 -3.3951 -2.3951 -3.8917 -1.8918 -3.3884 -3.8984 -1.8851 -3.4018 -2.3989 -1.8643 -0.8435 -0.8643 -0.3296 -1.8643 -2.4018 -3.9051 -0.8643 -0.3643 -0.3296 -2.3989 -1.9051 -3.4084 -2.4084 -0.8435 -1.8851 0.6703 2.1802 2.6902 3.6859 3.9051 3.0449 -3.0872 -1.8133 -2.5051 -4.3682 -4.3652 -1.4153 -1.4184 -3.9702 -3.2784 -4.3749 -4.3718 -3.0189 -0.5314 0.2904 -2.0897 -4.5251 -3.0189 -1.2851 -3.7205 -2.1005 -0.5314 -2.1972 0.8765 2.7604 2.0655 4.0954 4.4744 2.9872 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 15 15 16 16 17 18 19 20 22 22 23 24 25 27 28 29 30 32 36 37 38 36 39 17 19 23 24 18 20 21 21 25 28 29 30 27 32 33 31 31 33 37 38 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 981 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001200000003C68C102000000000091D400001E04100000000D0CE1D80630C583C0044A8802AD52D070C20800252A100888998E6CC80E2632E4B5BB87392CE4C611F8E9879D99C29E88000080201400001000010040280000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzyl-1-piperidyl)-N-(2-furylmethyl)-9,10,10-trioxo-thioxanthene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-furanylmethyl)-9,10,10-trioxo-6-[4-(phenylmethyl)-1-piperidinyl]-1-thioxanthenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidin-1-yl)-<I>N</I>-(furan-2-ylmethyl)-9,10,10-trioxothioxanthene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-9,10,10-trioxothioxanthene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(furan-2-ylmethyl)-9,10,10-tris(oxidanylidene)-6-[4-(phenylmethyl)piperidin-1-yl]thioxanthene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperidino)-N-(2-furfuryl)-9,10,10-triketo-thioxanthene-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H28N2O5S/c34-30-25-12-11-23(33-15-13-22(14-16-33)18-21-6-2-1-3-7-21)19-28(25)39(36,37)27-10-4-9-26(29(27)30)31(35)32-20-24-8-5-17-38-24/h1-12,17,19,22H,13-16,18,20H2,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WPNISZQFBNQRKM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.17189317 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H28N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)NCC6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)NCC6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.17189317 39 0 0 0 0 0 0 0 1 -1