70483729 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 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 1 1 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 28 28 28 3 24 28 16 29 8 9 12 10 11 14 22 29 54 10 30 31 11 32 33 34 35 36 37 13 38 39 15 40 41 17 18 16 42 43 19 20 44 21 45 23 25 26 47 26 48 23 24 46 27 27 49 50 51 29 52 53 2 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 2 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 3 24 28 -1 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 13.3185 9.7922 13.3185 15.0506 6.3243 4.5961 13.3185 5.4564 6.3282 4.5923 5.4641 7.1884 8.0564 3.732 8.9204 9.7884 3.7359 2.8641 10.6525 2.8718 2 12.4525 11.5585 12.4525 10.6525 2.0038 11.5585 14.1845 14.1845 5.8531 5.056 6.5425 6.9383 4.378 3.9821 5.0674 5.8644 7.5851 6.788 7.6597 8.4567 9.3171 8.5201 4.274 2.8617 11.5657 2.8742 1.4619 10.1167 1.4681 11.5657 14.7951 14.3966 13.3185 2.0254 -0.9987 3.0254 0.0254 -0.0121 -1.0188 0.0254 0.4846 -1.0121 -0.0188 -1.5154 0.4912 -0.0054 -1.5221 0.4979 0.0013 -2.5221 -1.0254 0.5046 -3.0254 -1.5288 0.5254 -0.0092 1.5254 1.5462 -2.5288 2.0601 1.5254 0.5254 0.9611 0.958 -1.5939 -0.9021 0.563 -0.1288 -1.9919 -1.9888 0.9677 0.9647 -0.4819 -0.4788 0.9744 0.9713 -2.83 -0.4054 -0.6292 -3.6454 -1.2208 1.8583 -2.8408 2.68 1.4178 2.108 -0.5946 3 8 8 8 8 8 8 8 8 8 8 8 8 1 14 14 17 18 19 19 20 21 22 22 24 25 28 17 18 20 21 23 25 26 26 23 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C7881000000000000B14000001E04100000000C0CC5D804B0C183C0000A8802A5525040C20000250A1008881D0864C8086032E09591942108609400E8C9871C88808E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-6-[1-oxo-4-(4-phenyl-1-piperazinyl)butyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4<I>H</I>-1&lambda;<SUP>4</SUP>,4-benzothiazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxidanylidene-6-[4-(4-phenylpiperazin-1-yl)butanoyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-keto-6-[4-(4-phenylpiperazino)butanoyl]-4H-1lambda4,4-benzothiazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N3O3S/c26-20(17-8-9-21-19(15-17)23-22(27)16-29(21)28)7-4-10-24-11-13-25(14-12-24)18-5-2-1-3-6-18/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UYIUUSKDGMOJES-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.16166284 29 1 0 1 0 0 0 0 1 -1