60572485 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 16 8 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 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 19 20 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 29 30 32 32 33 33 34 34 35 17 18 28 29 19 31 12 13 15 16 18 18 19 51 24 31 59 10 11 14 36 12 37 38 13 39 40 41 42 43 44 45 46 47 16 48 49 17 50 20 21 52 53 22 23 25 54 26 55 25 26 56 57 29 30 32 30 31 33 58 34 60 35 61 35 62 63 1 1 1 1 2 2 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 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 62 63 12.3551 4.6783 10.7619 6.7619 14.9824 13.7564 12.2619 6.7619 15.1914 14.2779 16.0005 14.1734 15.8959 15.296 14.8779 13.9643 13.0983 12.7619 11.2619 10.7619 9.7619 9.2619 9.2619 7.7619 8.2619 8.2619 3.732 5.2619 3.732 4.6783 6.2619 2.866 2.866 2 2 15.7578 13.6594 14.1279 16.2723 16.5964 13.9016 13.5774 16.5144 16.0459 14.6794 15.3608 15.9126 15.4963 15.0279 13.0335 12.5719 11.3445 10.6542 9.5719 9.5719 7.9519 7.9519 4.8709 6.4519 2.866 2.866 1.4631 1.4631 0.0212 2.7281 0.9347 4.3988 -1.5492 0.8302 1.8007 2.6668 -3.5383 -3.1315 -2.9505 -2.137 -1.956 -4.5328 -0.5547 -0.148 -0.648 0.9347 1.8007 2.6668 2.6668 3.5328 1.8007 2.6668 3.5328 1.8007 4.0328 3.5328 3.0328 4.3375 3.5328 4.5328 2.5328 4.0328 3.0328 -3.7904 -3.0883 -3.7331 -3.5077 -2.7796 -1.5798 -2.3079 -1.9992 -1.3544 -4.5976 -5.1494 -4.468 -0.598 0.0469 -1.2646 2.3377 2.8788 3.2773 4.0697 1.2638 4.0697 1.2638 4.9268 2.1298 5.1528 1.9128 4.3428 2.7228 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 6 6 16 21 21 22 23 24 24 27 27 27 28 29 32 33 34 17 18 28 29 16 18 17 22 23 25 26 25 26 29 30 32 30 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 723 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07BB0004000000000000000000000000001624000003C608000000000004801FC00001E04100000000D0CC5DE04B3D7D3C81448AC03A572740282F8A9652A39098815DE6CC88E6632E4BDBF973928ECD513D8E9A798DFA2EE08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[[4-[(4-methyl-1-piperidyl)methyl]thiazol-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-[[4-[(4-methyl-1-piperidinyl)methyl]-2-thiazolyl]amino]-2-oxoethyl]phenyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-keto-2-[[4-[(4-methylpiperidino)methyl]thiazol-2-yl]amino]ethyl]phenyl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N4O3S/c1-18-10-12-31(13-11-18)16-22-17-35-27(29-22)30-25(32)14-19-6-8-21(9-7-19)28-26(33)24-15-20-4-2-3-5-23(20)34-24/h2-9,15,17-18H,10-14,16H2,1H3,(H,28,33)(H,29,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVWFLDYQULRXEL-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 2021.05.07 488.18821194 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)CC2=CSC(=N2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4=CC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)CC2=CSC(=N2)NC(=O)CC3=CC=C(C=C3)NC(=O)C4=CC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.18821194 35 0 0 0 0 0 0 0 1 -1