49839465 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 62 63 64 65 66 67 68 69 70 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 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 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 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 27 28 28 29 29 30 30 31 31 32 33 33 34 35 35 36 36 38 40 41 41 41 37 39 26 26 26 27 40 13 14 17 15 16 18 25 27 60 32 37 36 39 39 40 67 15 42 43 16 44 45 46 47 48 49 19 50 51 20 52 53 21 22 54 55 56 23 26 24 57 25 58 25 59 28 29 31 30 61 32 33 34 62 35 34 63 64 38 65 37 38 66 41 68 69 70 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 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 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 58 59 60 61 62 63 64 65 66 67 68 69 70 9.8744 2 2.366 3.366 6.3301 11.458 5.4641 7.1962 4.5981 8.0622 9.8744 11.458 5.4641 6.3301 6.3301 7.1962 4.5981 8.0622 4.5981 8.0622 3.732 5.4641 3.732 5.4641 4.5981 2.866 5.4641 5.4641 6.3301 6.3301 4.5981 7.1962 5.4641 4.5981 7.1962 8.9282 8.9282 8.0622 10.458 11.958 12.958 4.8535 5.252 6.7287 5.9316 5.9316 6.7287 7.8067 7.4082 3.9875 4.386 8.6728 8.2742 7.4422 8.0622 8.6822 6.001 3.1951 6.001 4.0611 6.8671 4.0611 5.4641 4.0611 6.6592 8.0622 11.768 12.958 13.578 12.958 3.8292 -2.866 -1.5 -3.232 0.634 6.366 -3.866 -4.866 0.634 3.634 5.4387 4.634 -4.866 -3.366 -5.366 -3.866 -3.366 -5.366 -2.366 -6.366 -1.866 -1.866 -0.866 -0.866 -0.366 -2.366 1.134 2.134 2.634 3.634 2.634 4.134 4.134 3.634 5.134 5.134 4.134 5.634 4.634 5.5 5.5 -4.7584 -5.4486 -2.8911 -2.8911 -5.841 -5.841 -3.9737 -3.2834 -3.2584 -3.9486 -5.4737 -4.7834 -6.366 -6.986 -6.366 -2.176 -0.556 -0.556 0.944 2.324 2.324 4.754 3.944 5.444 6.254 4.097 4.88 5.5 6.12 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 19 19 21 22 23 24 28 28 29 30 31 32 33 35 36 36 37 39 32 37 36 39 21 22 23 24 25 25 29 31 30 33 34 35 34 38 37 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 904 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1804000000000000000000000000001600000003C788100000000005801FC00001F04100000000C08C1DE1433D1B3C81008AC032572740083F0AD651A390998353874D88860F2E09D91942108689502C8C9A71889C09E88000240001000001000048000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-acetamido-5-thiazolo[5,4-b]pyridinyl)-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-<I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H29F3N6O2S/c1-3-37-11-13-38(14-12-37)17-21-7-8-22(16-23(21)29(30,31)32)34-26(40)20-6-4-5-19(15-20)24-9-10-25-27(35-24)41-28(36-25)33-18(2)39/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,34,40)(H,33,36,39) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VMPIXQIKGNKAMT-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 2021.10.14 582.20247985 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H29F3N6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC=CC(=C3)C4=NC5=C(C=C4)N=C(S5)NC(=O)C)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.20247985 41 0 0 0 0 0 0 0 1 -1