20876331 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 16 9 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 29 30 30 31 32 32 32 33 33 33 11 12 28 18 26 32 29 33 8 9 10 18 19 49 11 34 35 12 13 15 36 37 38 39 16 14 40 17 18 21 22 17 41 42 20 43 44 23 45 46 24 47 25 48 26 27 28 50 28 51 30 29 52 31 31 53 54 55 56 57 58 59 60 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 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 12.4202 15.8494 8.9282 6.3301 2.866 12.4202 8.0622 13.3263 11.5263 12.4087 13.3263 11.5263 10.6603 9.7942 13.2688 10.6603 9.7942 8.9282 7.1962 6.3301 13.2573 14.1406 5.4641 14.1175 15.0008 5.4641 4.5981 14.9892 3.732 4.5981 3.732 6.3301 2 13.5353 13.9371 11.7994 12.1899 13.9371 13.5353 10.6603 10.6603 9.2573 6.7976 7.5947 6.7287 5.9316 12.7168 14.1478 8.0622 14.1103 15.5413 4.5981 4.5981 3.1951 5.7101 6.3301 6.9501 1.69 1.4631 2.31 2.5546 -2.5546 -0.4801 -0.9801 1.0199 0.4853 1.0199 0.9991 1.0199 -0.5147 2.0407 2.0199 0.5199 1.0199 -1.0246 2.5199 2.0199 0.5199 0.5199 1.0199 -2.0246 -0.5347 0.5199 -2.5346 -1.0447 -0.4801 1.0199 -2.0446 0.5199 -0.9801 -0.4801 -1.9801 0.5199 0.4154 1.1052 -0.4 -1.0948 1.9346 2.6244 -0.1001 3.1399 2.3299 0.045 0.045 1.4949 1.4949 -2.3284 0.0853 1.6399 -3.1545 -0.7409 1.6399 -1.6001 -0.7901 -1.9801 -2.6001 -1.9801 1.0569 0.2099 -0.017 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 14 15 15 16 21 22 23 23 24 25 26 27 29 30 12 13 16 14 17 21 22 17 24 25 26 27 28 28 30 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 618 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31004000000000000000000000000000000000003C60C1000000000000B15000001F04100000000C0CC5D80EB2C783C00408880225525000820800252A1008889D0E6CC80C2632E4B59B84312864D611E8E987FCD8B28E11000140000801002200028000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(4-fluorobenzyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27FN2O3S/c1-31-22-8-9-24(32-2)19(15-22)11-12-28-26(30)20-5-10-25-23(16-20)29(13-14-33-25)17-18-3-6-21(27)7-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PEWAQZDJVNVKEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.17264206 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27FN2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.17264206 33 0 0 0 0 0 0 0 1 -1