67433821 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 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 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 17 17 18 19 19 20 20 21 21 22 23 24 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 23 25 18 26 7 9 13 16 18 56 22 26 60 8 12 34 10 35 36 11 37 38 11 39 40 41 42 14 43 44 15 45 46 17 47 48 16 49 50 51 52 53 54 55 19 20 21 22 57 24 58 23 24 59 26 27 28 61 29 30 31 62 32 63 33 64 33 65 66 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 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 8 12 34 3 1 25 1 26 27 28 61 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 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 4.5923 5.4679 6.3359 5.4564 8.0679 8.932 9.8381 8.932 10.732 10.732 9.8381 12.4641 12.4641 13.3301 13.3301 12.4641 14.1961 12.4641 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 4.378 3.9821 5.8646 5.0676 5.9392 6.7362 5.7684 5.9921 5.1443 7.1976 9.8452 8.3963 9.8452 11.598 13.867 11.9271 14.7331 11.9271 14.7331 13.3301 0.0121 -3.0121 -1.9879 -1.5288 -1.5154 -1.9879 -0.5288 -0.0321 -2.0321 -0.5355 -1.5354 -0.0254 -2.0254 0.9745 -1.5221 -2.0188 1.4779 -2.0121 -1.5087 -2.0226 -0.4671 -1.4879 -0.4879 0.0467 -0.4879 -1.4879 0.0121 1.0121 1.5121 1.5121 2.5121 2.5121 3.0121 -0.8367 0.4444 0.4413 -2.5086 -2.5055 0.0463 -0.6455 -1.4301 -2.1189 -0.6072 0.0846 -2.5019 -2.4988 1.5563 0.8645 -1.0456 -1.0487 -2.4952 -2.4922 0.9421 1.79 2.0136 -0.8954 -2.6426 -0.155 0.6667 -2.6079 -0.2979 1.2021 1.2021 2.8221 2.8221 3.6321 3 8 8 8 8 8 8 8 8 8 8 8 8 7 19 19 20 21 22 23 28 28 29 30 31 32 12 20 21 22 24 23 24 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 691 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30004000000000000000000000000000000000003C7881000000000000B14000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88808E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-benzylidene-3-oxo-N-[3-(2-propyl-1-piperidyl)propyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-oxo-2-(phenylmethylene)-N-[3-(2-propyl-1-piperidinyl)propyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>)-2-benzylidene-3-oxo-<I>N</I>-[3-(2-propylpiperidin-1-yl)propyl]-4<I>H</I>-1,4-benzothiazine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-benzylidene-3-oxo-N-[3-(2-propylpiperidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-3-oxidanylidene-2-(phenylmethylidene)-N-[3-(2-propylpiperidin-1-yl)propyl]-4H-1,4-benzothiazine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z)-2-benzal-3-keto-N-[3-(2-propylpiperidino)propyl]-4H-1,4-benzothiazine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N3O2S/c1-2-9-22-12-6-7-16-30(22)17-8-15-28-26(31)21-13-14-24-23(19-21)29-27(32)25(33-24)18-20-10-4-3-5-11-20/h3-5,10-11,13-14,18-19,22H,2,6-9,12,15-17H2,1H3,(H,28,31)(H,29,32)/b25-18- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUNCBIPYIJLOFJ-BWAHOGKJSA-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 2021.05.07 463.22934848 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)S/C(=C\C4=CC=CC=C4)/C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.22934848 33 1 0 1 1 1 0 0 1 -1