49838872 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 61 16 9 9 9 8 8 7 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 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 2 3 4 5 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 15 16 16 17 17 20 20 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 32 32 33 33 34 34 35 35 36 36 37 19 21 38 38 38 18 31 16 17 48 13 18 49 18 19 50 19 20 21 22 31 32 57 14 15 39 16 40 41 17 42 43 44 45 46 47 21 24 23 25 26 28 25 51 52 27 53 29 31 30 54 30 55 56 33 35 34 58 36 38 37 59 37 60 61 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 61 8.1424 5.4641 4.0981 5.0981 9.726 4.5981 12.726 11.226 9.726 8.1424 6.3301 2.866 11.726 11.226 12.726 11.726 13.226 10.226 8.726 7.1962 7.1962 5.4641 4.5981 6.3301 5.4641 4.5981 3.732 3.732 2.866 2.866 3.732 2.866 3.732 3.732 2 2.866 2 4.5981 12.036 10.751 10.751 12.6183 13.3086 11.8336 11.1434 13.7009 13.7009 13.036 11.536 10.036 6.3301 4.9272 5.135 3.732 2.3291 2.3291 2.3291 4.269 1.4631 2.866 1.4631 1.1278 -5.5675 -5.9335 -4.2015 3.6645 -2.0675 5.3966 2.7985 1.9325 2.7372 0.9325 -2.0675 3.6645 4.5306 3.6645 5.3966 4.5306 2.7985 1.9325 2.4325 1.4325 1.4325 0.9325 2.9325 2.4325 -0.0675 -0.5675 1.4325 -0.0675 0.9325 -1.5675 -3.0675 -3.5675 -4.5675 -3.5675 -5.0675 -4.5675 -5.0675 3.1276 4.9291 4.132 3.054 3.4525 6.0072 5.6086 4.132 4.9291 5.9335 2.2616 1.3956 3.5525 2.7425 -0.3775 2.0525 -0.3775 1.2425 -1.7575 -3.2575 -3.2575 -5.6875 -4.8775 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 11 11 20 20 22 23 23 24 26 27 28 29 32 32 33 34 35 36 19 21 19 20 21 22 21 24 25 26 28 25 27 29 30 30 33 35 34 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 829 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1804000000000000000000000000001600000003C788100000000005801FC00001F04100000000C28C1DE1431D1B2C81008AC032572740083F0AD651A390998B53874D88860F2E0D591942108689702C8C9A71889C09E00000240000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-piperidylcarbamoylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[[oxo-(4-piperidinylamino)methyl]amino]-5-thiazolo[5,4-b]pyridinyl]-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(piperidin-4-ylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-<I>N</I>-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(piperidin-4-ylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(piperidin-4-ylcarbamoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-piperidylcarbamoylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H23F3N6O2S/c27-26(28,29)17-5-2-6-19(14-17)31-22(36)16-4-1-3-15(13-16)20-7-8-21-23(33-20)38-25(34-21)35-24(37)32-18-9-11-30-12-10-18/h1-8,13-14,18,30H,9-12H2,(H,31,36)(H2,32,34,35,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LHNMPRFVNZMLCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.15552966 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H23F3N6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCCC1NC(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)C(=O)NC5=CC=CC(=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCCC1NC(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)C(=O)NC5=CC=CC(=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.15552966 38 0 0 0 0 0 0 0 1 -1