45487448 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 19 19 20 20 20 21 23 23 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 31 32 32 32 19 22 22 23 28 12 13 10 11 14 17 18 18 20 45 22 24 21 27 12 33 34 13 35 36 37 38 39 40 15 16 17 41 18 42 19 43 44 21 46 47 26 24 25 28 29 48 49 30 50 31 32 51 52 53 54 55 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 1 1 1 2 1 1 1 2 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 8.0622 9.0327 11.9121 6.3301 6.3301 6.3301 4.5981 9.8418 3.732 5.4641 7.1962 5.4641 7.1962 6.3301 7.1962 5.4641 7.1962 5.4641 8.0622 4.5981 3.732 8.9282 10.0109 10.5109 10.4176 2.866 2.866 11.5054 9.8298 2 2 2.866 4.8535 5.252 7.4082 7.8067 5.252 4.8535 7.8067 7.4082 7.7331 4.9272 8.6728 8.2742 4.0611 4.8101 5.2087 10.8483 10.9316 2.866 11.4622 12.107 9.3282 9.4654 10.3314 1.4631 1.4631 2.246 2.866 3.486 -1.2875 -2.782 -1.1058 4.7125 2.7125 -0.2875 -0.2875 -1.3808 -2.7875 3.2125 3.2125 4.2125 4.2125 1.7125 1.2125 1.2125 0.2125 0.2125 -0.2875 -1.2875 -1.7875 -1.7875 -2.9899 -2.1239 -3.9035 -1.2875 -3.2875 -2.0194 -4.7125 -1.7875 -2.7875 -4.2875 3.3202 2.6299 2.6299 3.3202 4.7951 4.1048 4.1048 4.7951 1.5225 1.5225 -0.3952 0.2951 0.0225 -1.8701 -1.1798 -4.3495 -3.5568 -0.6675 -2.6379 -2.1694 -4.3481 -5.2141 -5.0769 -1.4775 -3.0975 -4.2875 -4.9075 -4.2875 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 14 14 15 16 21 23 26 27 30 22 23 17 18 22 24 21 27 15 16 17 18 26 24 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1006000000000000000000000000001600000002C58B000000000000001F800001F04100000000808E5D606B3F193C81408A4012662640082F1A9610A380998B43864988A60E2E0D9D1972408689002D8C8271080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[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 2021.10.14 6-[[[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 2021.10.14 6-[[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 2021.10.14 6-[[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 2021.10.14 6-[[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 2021.10.14 [6-[[[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 2021.10.14 InChI=1S/C23H28FN5OS2/c1-3-21-20(13-24)28-23(32-21)31-15-18-11-19(29-7-9-30-10-8-29)12-22(27-18)25-14-17-6-4-5-16(2)26-17/h4-6,11-12H,3,7-10,13-15H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJWQJNHSFUJYHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.17193104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28FN5OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)CF SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(N=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC=CC(=N4)C)CF Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.17193104 32 0 0 0 0 0 0 0 1 -1