67378974 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 34 35 35 36 36 37 37 38 38 39 21 26 16 24 7 8 13 15 16 58 18 20 24 9 40 41 10 42 43 11 44 45 12 46 47 12 48 49 50 51 14 52 53 15 54 55 56 57 17 19 22 19 21 59 25 60 61 23 23 62 63 26 27 28 29 30 64 31 65 33 66 32 34 32 67 68 35 36 69 70 71 37 72 38 73 39 74 39 75 76 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 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 26 1 24 29 33 66 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 12.0118 8.4856 13.7439 4.1497 7.6138 12.0118 3.3256 4.2206 2.3689 3.4849 2 2.4967 5.0176 5.8817 6.7497 8.4817 9.3458 11.1458 10.2519 12.0118 11.1458 9.3458 10.2519 12.8779 12.8779 12.8779 12.8779 13.7439 13.7439 13.7439 14.6099 14.6099 13.7439 13.7439 14.6099 12.8779 14.6099 12.8779 13.7439 3.0177 3.7817 4.8137 4.5285 1.7562 2.325 3.9958 3.2562 1.5439 1.4891 2.5406 1.9035 4.6209 5.418 6.2784 5.4814 6.353 7.15 7.6114 10.259 11.4013 11.7998 8.8101 10.259 12.3409 13.7439 14.2808 15.1468 15.1468 13.1239 13.7439 14.3639 15.1468 12.3409 15.1468 12.3409 13.7439 1.5 -1.5241 -0.5 -0.0408 -0.0275 -0.5 -0.6073 0.9566 -0.3163 1.634 0.6132 1.4811 -0.5375 -0.0342 -0.5308 -0.5242 -0.0208 -0 -0.5347 -1.5 1 1.0208 1.5347 0 -2 1 -3 -1.5 1.5 -3.5 -2 -3 2.5 -4.5 3 3 4 4 4.5 -1.1455 -1.0273 0.7762 1.4948 -0.411 -0.9347 1.9852 2.2102 1.0331 0.262 2.0996 1.6616 -1.014 -1.0109 0.4423 0.4392 -1.0073 -1.0042 0.5925 -1.1546 -1.3923 -2.0826 1.3329 2.1546 -3.31 -0.88 1.19 -1.69 -3.31 -4.5 -5.12 -4.5 2.69 2.69 4.31 4.31 5.12 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 17 17 18 18 21 22 25 25 26 27 28 30 31 33 33 35 36 37 38 19 22 19 21 23 23 27 28 29 30 31 32 32 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 833 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F30004000000000000000000000000000000000003C60C1000580000000B15000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88408E10000240000001002000048000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-(m-tolylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(1-azepanyl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-2-(phenylmethylene)-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(azepan-1-yl)propyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(azepan-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxidanylidene-2-(phenylmethylidene)-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(azepan-1-yl)propyl]-2-benzal-3-keto-4-(3-methylbenzyl)-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H37N3O2S/c1-25-11-9-14-27(21-25)24-36-29-23-28(32(37)34-17-10-20-35-18-7-2-3-8-19-35)15-16-30(29)39-31(33(36)38)22-26-12-5-4-6-13-26/h4-6,9,11-16,21-23H,2-3,7-8,10,17-20,24H2,1H3,(H,34,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PRHVFPJWIANYKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.26064861 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H37N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCCCCC4)SC(=CC5=CC=CC=C5)C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCCN4CCCCCC4)SC(=CC5=CC=CC=C5)C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 539.26064861 39 0 0 0 1 0 1 0 1 -1