70458108 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 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 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 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 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 30 30 30 3 27 30 20 31 8 9 12 10 11 15 25 31 60 10 32 33 11 34 35 36 37 38 39 13 40 41 14 42 43 16 44 45 18 19 17 46 47 20 48 49 22 50 23 51 21 26 28 24 52 24 53 54 26 27 55 29 29 56 57 31 58 59 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 3 27 30 -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 55 56 57 58 59 60 15.0506 11.5243 15.0506 16.7826 6.3243 4.5961 15.0506 5.4564 6.3282 4.5923 5.4641 7.1884 8.0564 8.9204 3.732 9.7884 10.6525 3.7359 2.8641 11.5204 12.3845 2.8718 2 2.0038 14.1845 13.2906 14.1845 12.3845 13.2906 15.9166 15.9166 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 9.3917 10.1887 11.0492 10.2521 4.274 2.8617 2.8742 1.4619 1.4681 13.2978 11.8488 13.2978 16.5272 16.1286 15.0506 2.0288 -0.9954 3.0288 0.0288 -0.0154 -1.0221 0.0288 0.4812 -1.0154 -0.0221 -1.5188 0.4879 -0.0087 0.4946 -1.5254 -0.0021 0.5013 -2.5254 -1.0288 0.0046 0.5079 -3.0288 -1.5321 -2.5321 0.5288 -0.0059 1.5288 1.5496 2.0634 1.5288 0.5288 0.9577 0.9546 -1.5972 -0.9054 0.5597 -0.1321 -1.9952 -1.9922 0.9644 0.9613 -0.4852 -0.4822 0.9711 0.968 -0.4786 -0.4755 0.9777 0.9747 -2.8333 -0.4088 -3.6488 -1.2242 -2.8442 -0.6259 1.8616 2.6834 1.4211 2.1114 -0.5912 3 8 8 8 8 8 8 8 8 8 8 8 8 1 15 15 18 19 21 21 22 23 25 25 27 28 30 18 19 22 23 26 28 24 24 26 27 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C7881000000000000B14000001E04100000000C0CC5D804B0C183C0000A8802A5525040C20000250A1008881D0864C8086032E09591942108609400E8C9871C88C08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-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-6-(4-phenyl-1-piperazinyl)hexyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxo-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-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-[6-(4-phenylpiperazin-1-yl)hexanoyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxidanylidene-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-4H-1lambda4,4-benzothiazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-keto-6-[6-(4-phenylpiperazino)hexanoyl]-4H-1lambda4,4-benzothiazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N3O3S/c28-22(19-10-11-23-21(17-19)25-24(29)18-31(23)30)9-5-2-6-12-26-13-15-27(16-14-26)20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17H,2,5-6,9,12-16,18H2,(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UNIKHHZYRVIVGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.19296297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCCCCC(=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(CCN1CCCCCC(=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 2021.05.07 439.19296297 31 1 0 1 0 0 0 0 1 -1