49787747 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 16 16 16 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 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 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 20 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 11 12 18 21 21 25 9 10 13 16 17 17 19 43 20 23 21 26 11 31 32 12 33 34 35 36 37 38 14 15 16 39 17 40 18 41 42 20 44 45 22 24 46 27 28 27 47 26 29 30 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 56 57 6.3301 8.0622 9.8418 6.3301 6.3301 4.5981 3.732 9.0327 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 2.866 2.866 2 10.5109 10.0109 2 2.866 11.5054 10.4176 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 2.866 1.4631 1.4631 2.246 2.866 3.486 11.5702 12.122 11.4406 9.8512 10.6698 10.984 4.5 -1.5 -1.5933 2.5 -0.5 -0.5 -3 -2.9945 3 3 4 4 1.5 1 1 0 0 -0.5 -1.5 -2 -2 -1.5 -3.5 -2 -2.3364 -3.2024 -3 -4.5 -2.2319 -4.116 3.1077 2.4174 2.4174 3.1077 4.5826 3.8923 3.8923 4.5826 1.31 1.31 -0.6077 0.0826 -0.19 -2.0826 -1.3923 -0.88 -1.69 -3.31 -4.5 -5.12 -4.5 -2.8485 -2.1671 -1.6153 -4.3682 -4.6824 -3.8638 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 7 8 8 13 13 14 15 20 22 23 24 25 21 25 16 17 20 23 21 26 14 15 16 17 22 24 27 27 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80006000000000000000000000000001600000002C58B000000000000001F800001C04100000000808C55604B3F193C81008A4012662640082F1A9610A380998B43864988860E2E0D9D1942408689002E8C8271080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(4,5-dimethylthiazol-2-yl)sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-thiomorpholino-pyridin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[(4,5-dimethyl-2-thiazolyl)thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-thiomorpholin-4-yl-2-pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-<I>N</I>-[(6-methylpyridin-2-yl)methyl]-4-thiomorpholin-4-ylpyridin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-thiomorpholin-4-ylpyridin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-thiomorpholin-4-yl-pyridin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-[[(4,5-dimethylthiazol-2-yl)thio]methyl]-4-thiomorpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N5S3/c1-15-5-4-6-18(24-15)13-23-21-12-20(27-7-9-28-10-8-27)11-19(26-21)14-29-22-25-16(2)17(3)30-22/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QWZWQLFBFMVVSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.14285940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N5S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)C)N4CCSCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C)C)N4CCSCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.14285940 30 0 0 0 0 0 0 0 1 -1