49838870 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 16 9 9 9 8 8 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 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 9 9 10 10 10 11 11 11 11 12 12 12 13 13 16 16 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 28 28 29 29 29 30 31 31 32 32 33 15 17 34 34 34 14 27 14 15 40 15 16 17 18 27 28 47 12 13 14 35 13 36 37 38 39 17 19 20 21 21 41 22 24 42 23 43 25 27 26 44 26 45 46 30 31 30 32 34 48 33 49 33 50 51 1 1 1 1 1 2 2 1 1 1 2 1 1 2 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 8.1424 5.4641 4.0981 5.0981 9.726 4.5981 9.726 8.1424 6.3301 2.866 11.226 12.092 12.092 10.226 8.726 7.1962 7.1962 5.4641 6.3301 4.5981 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 11.0655 11.88 12.7026 12.7026 11.88 10.036 6.3301 4.9272 5.135 3.732 2.3291 2.3291 2.3291 4.269 1.4631 2.866 1.4631 2.2622 -4.433 -4.799 -3.067 4.799 -0.933 3.067 3.8717 2.067 -0.933 3.933 3.433 4.433 3.933 3.067 3.567 2.567 2.567 4.067 2.067 3.567 1.067 0.567 2.567 1.067 2.067 -0.433 -1.933 -3.433 -2.433 -2.433 -3.933 -3.433 -3.933 4.5319 2.8504 3.3254 4.5407 5.0156 2.53 4.687 3.877 0.757 3.187 0.757 2.377 -0.623 -2.123 -2.123 -4.553 -3.743 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 16 16 18 19 20 20 22 23 24 25 28 28 29 29 31 32 15 17 15 16 17 18 17 19 21 21 22 24 23 25 26 26 30 31 30 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1804000000000000000000018000001600000003C608000000000005801FC00001F04100000000D0881DE1031D1B2C81008AC032572740083F0AD651A390998353074D88860F2E09D91942108689502C8C9A71889C09E00000240000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-(cyclopropanecarbonylamino)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 2021.05.07 3-[2-[[cyclopropyl(oxo)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 2021.05.07 3-[2-(cyclopropanecarbonylamino)-[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 2021.05.07 3-[2-(cyclopropanecarbonylamino)-[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 2021.05.07 3-[2-(cyclopropylcarbonylamino)-[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 2021.05.07 3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17F3N4O2S/c25-24(26,27)16-5-2-6-17(12-16)28-21(33)15-4-1-3-14(11-15)18-9-10-19-22(29-18)34-23(30-19)31-20(32)13-7-8-13/h1-6,9-13H,7-8H2,(H,28,33)(H,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VIMWIHHQFHJWKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.10243146 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17F3N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C(=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 2021.05.07 C1CC1C(=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 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.10243146 34 0 0 0 0 0 0 0 1 -1