67424506 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 71 72 73 74 75 76 16 9 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 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 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 22 23 24 24 24 25 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 36 36 37 37 38 38 39 39 40 23 27 35 18 26 11 12 13 17 18 61 20 24 26 10 11 14 41 10 12 15 42 43 44 45 46 47 48 16 49 50 51 52 53 54 55 56 17 57 58 59 60 19 21 22 21 23 62 25 63 25 28 64 65 66 27 29 30 31 32 67 33 68 34 69 36 37 35 70 35 71 38 72 39 73 40 74 40 75 76 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 8 10 11 14 41 3 1 9 10 12 15 42 3 1 27 1 26 29 32 67 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 12.4583 15.9224 8.932 14.1903 4.5961 8.0602 12.4583 3.7243 2.8641 2.8602 4.5923 3.732 5.4641 3.7205 2 6.3282 7.1961 8.9282 9.7922 11.5923 10.6983 9.7922 11.5923 12.4583 10.6983 13.3243 13.3243 13.3243 14.1903 13.3243 14.1903 14.1903 14.1903 15.0564 15.0564 13.3243 15.0564 13.3243 15.0564 14.1903 4.2601 2.8665 2.6459 2.2501 5.2033 4.8021 3.3353 4.1324 5.0674 5.8644 4.3405 3.7181 3.1005 1.6879 1.4643 2.3121 6.7249 5.9278 6.7994 7.5965 8.0578 10.7055 9.2565 11.8477 12.2462 10.7055 14.7273 12.7874 14.1903 14.1903 15.5933 12.7874 15.5933 12.7874 15.5933 14.1903 1 -4 -2.0241 -1 -0.5408 -0.5275 -1 0.9558 -0.5475 0.4525 0.4591 -1.0442 -1.0375 1.9558 -1.0508 -0.5342 -1.0308 -1.0241 -0.5208 -0.5 -1.0347 0.5208 0.5 -2 1.0347 -0.5 0.5 -2.5 1 -3.5 -2 2 -4 -2.5 -3.5 2.5 2.5 3.5 3.5 4 1.2679 -1.1675 1.0343 0.3425 0.3538 1.0426 -1.5207 -1.5176 -1.514 -1.5109 1.9582 2.5758 1.9534 -0.5151 -1.3629 -1.5866 -0.0577 -0.0608 -1.5073 -1.5042 0.0925 -1.6546 0.8329 -1.8923 -2.5826 1.6546 0.69 -3.81 -1.38 -4.62 -2.19 2.19 2.19 3.81 3.81 4.62 3 3 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 9 19 19 20 20 22 23 27 28 28 30 31 32 32 33 34 36 37 38 39 14 15 21 22 21 23 25 25 29 30 31 33 34 36 37 35 35 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 875 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 00000371F07F31004000000000000000000000000000000000003C78C1020000000000B15000001F04100000000D08C1D80C32C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzylidene-N-[3-(3,5-dimethyl-1-piperidyl)propyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-4-[(4-fluorophenyl)methyl]-3-oxo-2-(phenylmethylene)-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzylidene-<I>N</I>-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzylidene-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(phenylmethylidene)-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzal-N-[3-(3,5-dimethylpiperidino)propyl]-4-(4-fluorobenzyl)-3-keto-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H36FN3O2S/c1-23-17-24(2)21-36(20-23)16-6-15-35-32(38)27-11-14-30-29(19-27)37(22-26-9-12-28(34)13-10-26)33(39)31(40-30)18-25-7-4-3-5-8-25/h3-5,7-14,18-19,23-24H,6,15-17,20-22H2,1-2H3,(H,35,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 URFNQMGOQKRVMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.25122674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H36FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3CC5=CC=C(C=C5)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3CC5=CC=C(C=C5)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.25122674 40 2 0 2 1 0 1 0 1 -1