56023800 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 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 6 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 4 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 17 18 19 19 20 20 21 21 23 24 25 27 27 28 28 29 29 30 15 16 18 19 22 26 9 16 16 22 46 14 26 47 9 10 11 31 15 32 33 34 35 36 37 13 20 21 22 38 39 23 24 40 18 25 27 28 25 26 23 41 24 42 44 45 43 29 48 30 49 30 50 51 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 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 12.3551 4.6783 10.7619 6.7619 13.7564 12.2619 6.7619 14.8779 13.9643 14.9824 15.6869 9.7619 10.7619 7.7619 13.0983 12.7619 3.732 3.732 5.2619 9.2619 9.2619 11.2619 8.2619 8.2619 4.6783 6.2619 2.866 2.866 2 2 15.4443 14.3658 15.0472 15.599 16.0513 16.1885 15.3224 11.3445 10.6542 13.0335 9.5719 9.5719 4.8709 7.9519 7.9519 12.5719 6.4519 2.866 2.866 1.4631 1.4631 -1.4706 1.2363 -0.5571 2.907 -0.6616 0.309 1.175 -2.0465 -1.6398 -3.041 -1.4587 1.175 1.175 1.175 -2.1398 -0.5571 2.541 1.541 2.041 2.041 0.309 0.309 2.041 0.309 2.8457 2.041 3.041 1.041 2.541 1.541 -2.2987 -3.1058 -3.6576 -2.9762 -1.9603 -1.0943 -0.9571 1.387 1.7856 -2.7564 2.5779 -0.228 3.4351 2.5779 -0.228 0.8459 0.638 3.661 0.421 2.851 1.231 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 5 5 9 12 12 14 14 17 17 17 18 19 20 21 27 28 29 15 16 18 19 9 16 15 20 21 23 24 18 25 27 28 25 23 24 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 609 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016240000030600000000000004801FC00001E04100000000D0C85DE00B3D7D2C81448AC03A572740282F8A9652A39098815F66CC88E2632E4BDBF873928ECD513D8E9A798DFA2EE08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[(4-isopropylthiazol-2-yl)amino]-2-oxo-ethyl]phenyl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxo-2-[(4-propan-2-yl-2-thiazolyl)amino]ethyl]phenyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxo-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-oxidanylidene-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[(4-isopropylthiazol-2-yl)amino]-2-keto-ethyl]phenyl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O3S/c1-14(2)18-13-30-23(25-18)26-21(27)11-15-7-9-17(10-8-15)24-22(28)20-12-16-5-3-4-6-19(16)29-20/h3-10,12-14H,11H2,1-2H3,(H,24,28)(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GDRBKTRUYKLTLW-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 2021.05.07 419.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CSC(=N1)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CSC(=N1)NC(=O)CC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.13036271 30 0 0 0 0 0 0 0 1 -1