44622866 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 16 9 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 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 20 22 23 23 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 32 32 32 17 21 21 23 27 13 14 10 11 12 18 19 18 20 45 21 24 22 29 13 33 34 14 35 36 15 16 37 38 39 40 17 19 18 41 42 43 44 22 46 47 26 24 25 27 28 48 49 30 50 51 52 53 54 55 31 32 31 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 56 57 58 59 60 5.85 4.8794 2 8.448 8.448 8.448 10.1801 4.0704 11.0461 9.3141 7.582 8.448 9.3141 7.582 7.582 9.3141 6.716 9.3141 7.582 10.1801 4.9839 11.0461 3.9013 3.4013 3.4945 11.9121 2.4067 2.5 11.9121 12.7782 12.7782 11.9121 9.5261 9.9246 6.9714 7.37 9.9246 9.5261 7.37 6.9714 9.851 7.1145 6.3175 7.0451 10.717 9.5695 9.968 4.0961 3.4513 11.9121 2.45 1.8052 2.5648 1.8834 2.4352 13.3151 13.3151 11.2921 11.9121 12.5321 1 2.4945 0.8183 4.5 2.5 -0.5 -0.5 1.0933 -3 3 3 1.5 4 4 1 1 1.5 0 0 -1.5 1.5 -2 2.7024 1.8364 3.616 -1.5 1.7319 3.7205 -3.5 -2 -3 -4.5 2.4174 3.1077 3.1077 2.4174 3.8923 4.5826 4.5826 3.8923 1.31 1.975 1.975 -0.31 -0.19 -1.3923 -2.0826 3.766 4.2345 -0.88 2.3504 1.8819 4.3371 3.7853 3.1039 -1.69 -3.31 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 9 9 12 12 15 16 22 23 26 29 30 21 23 18 19 21 24 22 29 15 16 19 18 26 24 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1006000000000000000000000000001600000002C58B000000000000001F800001F04100000000C08E5DE06BFF193C81408A4033667640082F1A9710A3809D8B43864988A60E2E0D9D1972408689002D8C8271080000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-ethyl-4-(fluoromethyl)thiazol-2-yl]sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[5-ethyl-4-(fluoromethyl)-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-ethyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-<I>N</I>-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-ethyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5-ethyl-4-(fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[[[5-ethyl-4-(fluoromethyl)thiazol-2-yl]thio]methyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28FN5OS2/c1-3-21-19(12-24)28-23(32-21)31-15-17-13-25-22(11-20(17)29-7-9-30-10-8-29)26-14-18-6-4-5-16(2)27-18/h4-6,11,13H,3,7-10,12,14-15H2,1-2H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSYGEXQKYHXBPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.17193104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28FN5OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N=C(S1)SCC2=CN=C(C=C2N3CCOCC3)NCC4=CC=CC(=N4)C)CF SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(N=C(S1)SCC2=CN=C(C=C2N3CCOCC3)NCC4=CC=CC(=N4)C)CF Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.17193104 32 0 0 0 0 0 0 0 1 -1