70405128 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 16 8 8 8 7 7 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 22 22 23 24 24 26 26 27 28 28 28 29 29 29 30 30 30 6 9 15 23 29 25 30 13 14 16 17 24 16 21 19 21 27 11 12 15 31 13 32 33 14 34 35 36 37 38 39 17 18 40 41 19 20 22 23 42 43 25 44 25 26 45 27 46 28 47 48 49 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 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 6.2887 5.44 2.866 2.866 6.3465 7.1604 7.2641 6.358 6.2771 6.3233 7.1951 5.4632 7.2067 5.4747 6.3118 6.358 7.172 5.4641 5.4641 4.5981 7.2641 4.5981 3.732 8.0206 3.732 8.009 7.1373 7.1257 2 2.866 6.8567 7.4004 7.8069 4.8539 5.2444 7.816 7.4254 5.2694 4.863 7.7813 7.3908 4.5981 7.7998 4.5981 8.5611 8.5424 6.5058 7.1186 7.7457 2.31 1.4631 1.69 3.486 2.866 2.246 -3.2622 -1.7523 2.772 4.772 1.7375 -2.7722 3.2512 4.8067 -4.2621 -0.2624 0.2275 0.2476 1.2275 1.2475 -1.2623 2.7374 -1.7723 3.272 4.272 2.772 4.2929 4.772 3.272 -3.2822 4.272 -4.2822 -4.7721 -5.772 3.272 5.772 -0.5786 -0.3575 0.3281 0.3623 -0.3325 1.1128 1.8076 1.8325 1.1469 -1.887 -1.1922 2.152 4.6049 5.392 -2.9785 -4.5984 -5.7649 -6.392 -5.7792 3.809 3.582 2.7351 5.772 6.392 5.772 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 18 18 19 20 22 23 16 21 19 21 18 19 20 22 23 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07BB0004000000000000000000000000000000000003C5881000000000000B1F000001E00004000000D0CC19E0637F6F7081400A803A67764008288293122A009D821BEEC988D2EB2C4F8FB84342A6EC01BCAE827B4D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(6,7-dimethoxy-4-quinazolinyl)-4-piperidinyl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(6,7-dimethoxyquinazolin-4-yl)-4-piperidyl]-2-(5-methyl-1,2,6-thiadiazin-2-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N5O3S/c1-14-4-9-26(30-24-14)12-18(27)15-5-7-25(8-6-15)21-16-10-19(28-2)20(29-3)11-17(16)22-13-23-21/h4,9-11,13,15H,5-8,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLVRPGCVVXKRGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.16781085 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NSN(C=C1)CC(=O)C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NSN(C=C1)CC(=O)C2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.16781085 30 0 0 0 0 0 0 0 1 -1