58538893 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 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 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 23 23 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 34 21 26 17 25 7 9 13 16 17 55 19 23 25 8 12 35 10 36 37 11 38 39 11 40 41 42 43 15 44 45 14 46 47 16 48 49 50 51 52 53 54 18 20 22 20 21 56 24 24 57 27 58 59 60 26 30 28 29 31 61 32 62 34 63 33 64 33 65 66 67 68 69 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 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 7 4 8 12 35 3 1 26 1 25 30 34 63 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 11.598 8.0718 13.3301 3.7359 7.2 11.598 3.732 2.8641 2.8718 2 2.0038 4.5961 4.6038 5.4679 4.5923 6.3359 8.0679 8.932 10.732 9.8381 10.732 8.932 11.598 9.8381 12.4641 12.4641 12.4641 13.3301 12.4641 13.3301 14.1961 13.3301 14.1961 13.3301 4.2702 3.2608 2.4637 2.4751 3.2722 1.7857 1.3898 1.3929 1.794 4.8104 5.2063 4.2071 5.0042 5.8646 5.0676 5.2123 4.5899 3.9723 5.9392 6.7362 7.1976 9.8452 8.3963 10.9875 11.386 9.8452 13.3301 11.9271 13.867 14.7331 13.3301 14.7331 13.9501 13.3301 12.7101 2 -1.0241 0 0.4592 0.4725 -0 1.4592 1.9558 -0.0442 1.4525 0.4525 1.9625 -0.0375 0.4658 2.9625 -0.0308 -0.0241 0.4792 0.5 -0.0347 1.5 1.5208 -1 2.0347 0.5 1.5 -1.5 -1 -2.5 2 -1.5 -3 -2.5 3 1.1512 2.4323 2.4292 -0.5207 -0.5176 2.0343 1.3425 0.5578 -0.1309 1.3807 2.0725 -0.514 -0.5109 0.9423 0.9392 2.9649 3.5825 2.9601 -0.5073 -0.5042 1.0925 -0.6546 1.8329 -0.8923 -1.5826 2.6546 -0.38 -2.81 1.69 -1.19 -3.62 -2.81 3 3.62 3 3 8 8 8 8 8 8 8 8 8 8 8 8 7 18 18 19 19 21 22 27 27 28 29 31 32 12 20 22 20 21 24 24 28 29 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07B30004000000000000000000000000000000000003C7881000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethyl-1-piperidyl)propyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-ethylidene-N-[3-(2-ethyl-1-piperidinyl)propyl]-3-oxo-4-(phenylmethyl)-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-4-benzyl-2-ethylidene-<I>N</I>-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxo-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-ethylidene-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxidanylidene-4-(phenylmethyl)-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-4-benzyl-2-ethylidene-N-[3-(2-ethylpiperidino)propyl]-3-keto-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H35N3O2S/c1-3-23-13-8-9-17-30(23)18-10-16-29-27(32)22-14-15-26-24(19-22)31(28(33)25(4-2)34-26)20-21-11-6-5-7-12-21/h4-7,11-12,14-15,19,23H,3,8-10,13,16-18,20H2,1-2H3,(H,29,32)/b25-4- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KMXBZHVWLSKBEV-UJOWUYHQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.24499854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H35N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=CC)C(=O)N3CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)S/C(=C\C)/C(=O)N3CC4=CC=CC=C4 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 2021.05.07 477.24499854 34 1 0 1 1 1 0 0 1 -1