56442730 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 16 9 9 8 8 8 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 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 22 22 22 24 25 26 26 27 28 28 29 29 30 31 23 27 31 31 14 21 25 31 14 15 39 21 23 44 23 24 11 12 13 32 12 14 33 34 35 36 37 38 16 17 18 40 19 41 20 42 20 43 21 24 25 26 27 28 29 45 46 30 47 30 48 49 50 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 10 11 12 13 32 3 1 11 10 12 14 33 3 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 5.4791 6.3848 4.8025 7.2682 6.4021 4.9836 5.5361 4.6701 3.8611 6.9021 6.4021 5.9021 7.7682 6.4021 5.5361 4.6701 6.4021 4.6701 6.4021 5.5361 5.5361 3.5823 4.6701 4.1701 3.989 2.5878 5.1701 3.4013 2 2.4067 5.3903 6.7417 7.001 5.7945 5.3195 8.0782 8.3051 7.4582 4.9992 4.1332 6.9391 4.1332 6.9391 4.1332 2.3356 5.5345 3.6534 1.3834 2.0423 4.7737 -2.2266 -6.0228 -6.7273 3.8612 -0.6388 -5.0047 3.8612 -0.6388 -2.2266 6.2273 5.3612 6.2273 6.7273 4.3612 2.8612 2.3612 2.3612 1.3612 1.3612 0.8612 -0.1388 -3.9866 -1.6388 -3.1776 -4.9002 -3.8821 -3.1776 -5.7092 -4.6911 -5.6047 -5.9182 6.8261 5.2008 6.8378 6.0152 6.1903 7.0373 7.2642 4.1712 2.6712 2.6712 1.0512 1.0512 -0.3288 -3.3157 -3.6792 -6.2756 -4.6263 -6.1062 -5.8534 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 10 11 15 15 16 17 18 19 22 22 24 25 26 28 29 23 27 23 24 13 14 16 17 18 19 20 20 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 648 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B318040000000000000000000180000016000000030600000000000000001D000001F04100000000D0C85DE12B3D792C81408AC032572740082F8A9652A39098835366CD88C26B2E4BD9B8431286ED513C8E9A798C9A09E08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-4-[[(2-methylcyclopropyl)-oxomethyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-4-[(2-methylcyclopropyl)carbonylamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19F2N3O3S/c1-12-10-16(12)20(29)25-14-8-6-13(7-9-14)19(28)27-22-26-17(11-31-22)15-4-2-3-5-18(15)30-21(23)24/h2-9,11-12,16,21H,10H2,1H3,(H,25,29)(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJDNOMWVOFFBIN-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 2021.05.07 443.11151897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19F2N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC1C(=O)NC2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.11151897 31 2 0 2 0 0 0 0 1 -1