56301420 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 16 8 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 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 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 28 28 28 23 28 13 16 29 8 9 13 12 16 41 21 29 50 10 30 31 11 32 33 11 34 35 36 37 13 14 38 15 39 40 18 19 17 20 22 24 42 25 43 21 44 23 26 45 26 27 46 27 47 48 49 29 51 52 1 1 2 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 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 12 6 13 14 38 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 9.8222 2.866 6.3301 11.5923 3.732 5.4641 9.8222 2.923 4.5411 3.232 4.232 4.5981 3.732 4.5981 3.732 6.3301 7.1962 3.732 2.866 8.0622 8.9282 7.1962 8.9282 2.866 2 8.0622 2 10.7282 10.7282 2.3566 2.613 4.8511 5.1075 3.2969 2.6256 4.8385 4.1672 4.5981 4.8101 5.2087 5.4641 4.269 2.866 8.0622 6.6592 2.866 1.4631 8.0622 1.4631 9.815 11.3391 10.9373 2.0152 -0.0194 -1.0194 -0.0436 1.4806 0.4806 -0.0541 2.0684 2.0684 3.0194 3.0194 -0.0194 0.4806 -1.0194 -1.5194 -0.0194 0.4806 -2.5194 -1.0194 -0.0194 0.4806 1.4806 1.4806 -3.0194 -1.5194 1.9806 -2.5194 1.5014 0.4598 2.3205 1.5314 1.5314 2.3205 3.636 3.1483 3.1483 3.636 0.6006 -1.602 -0.9118 1.1006 -2.8294 -0.3994 -0.6394 1.7906 -3.6394 -1.2094 2.6006 -2.8294 -0.674 1.3953 2.0851 3 8 8 8 8 8 8 8 8 8 8 8 8 12 15 15 17 17 18 19 20 21 22 23 24 25 14 18 19 20 22 24 25 21 23 26 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 616 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C6080000000000000B14000001E04100000000C28C5D804B0C183C00008880225525000820000250A1008889D8864C8086032E095B1942108609600E8C9871C88808E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-N-[1-oxo-3-phenyl-1-(1-pyrrolidinyl)propan-2-yl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-<I>N</I>-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxidanylidene-N-(1-oxidanylidene-3-phenyl-1-pyrrolidin-1-yl-propan-2-yl)-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-benzyl-2-keto-2-pyrrolidino-ethyl)-3-keto-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O3S/c26-20-14-29-19-9-8-16(13-17(19)23-20)21(27)24-18(12-15-6-2-1-3-7-15)22(28)25-10-4-5-11-25/h1-3,6-9,13,18H,4-5,10-12,14H2,(H,23,26)(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABGQFKYQYDRGSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 29 1 0 1 0 0 0 0 1 -1