56028163 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 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 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 25 26 27 28 28 28 29 30 31 31 32 32 33 33 34 15 19 14 27 29 26 10 11 14 12 13 15 15 18 22 26 55 10 12 35 36 37 38 13 39 40 41 42 43 44 16 17 45 46 20 21 19 25 47 23 48 24 49 23 24 50 51 52 53 54 27 30 29 30 31 32 56 33 57 34 58 34 59 60 1 1 2 1 1 2 1 1 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 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 52 53 54 55 56 57 58 59 60 16.2341 10.7619 4.6783 6.7619 12.2619 14.4525 15.532 6.7619 13.6707 12.6958 12.6958 14.4525 13.6707 11.2619 15.3535 10.7619 9.7619 16.523 16.9569 9.2619 9.2619 7.7619 8.2619 8.2619 16.9969 6.2619 5.2619 3.732 3.732 4.6783 2.866 2.866 2 2 14.1554 13.4017 12.6958 12.0913 12.0913 12.6958 15.057 14.7215 13.4017 14.1554 11.3445 10.6542 17.5669 9.5719 9.5719 7.9519 7.9519 16.4509 17.2907 17.5428 6.4519 4.8709 2.866 2.866 1.4631 1.4631 -0.3597 -0.7657 1.0276 2.6984 0.1003 -0.3997 -1.8175 0.9663 1.2238 1.0013 -0.8007 0.6003 -1.0232 0.1003 -0.8336 0.9663 0.9663 -1.9518 -1.0508 1.8324 0.1003 0.9663 1.8324 0.1003 -2.8324 1.8324 1.8324 2.3324 1.3324 2.6371 2.8324 0.8323 2.3324 1.3324 1.6104 1.7824 1.6213 1.1392 -0.9386 -1.4207 0.4623 1.1589 -1.5818 -1.4098 1.1784 1.5769 -0.9401 2.3693 -0.4366 2.3693 -0.4366 -3.1261 -3.3783 -2.5386 0.4294 3.2264 3.4524 0.2123 2.6424 1.0224 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 7 7 17 17 18 20 21 22 22 27 28 28 28 29 31 32 33 15 19 27 29 15 18 20 21 19 23 24 23 24 30 29 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 716 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 1 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 00000371E07BB00040000000000000000000000000016240000030600000058000004801FC00001E04100000000C0CC5DE04B3D7D3C81448AC03A572740282F8A9652A38098815DE6CC88E6632E4FDBF973928ECD613D8E9A798DFA2EE08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-[4-(4-methylthiazol-2-yl)-1,4-diazepan-1-yl]-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-2-thiazolyl)-1,4-diazepan-1-yl]-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-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-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-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-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-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-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-methylthiazol-2-yl)-1,4-diazepan-1-yl]ethyl]phenyl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N4O3S/c1-18-17-34-26(27-18)30-12-4-11-29(13-14-30)24(31)15-19-7-9-21(10-8-19)28-25(32)23-16-20-5-2-3-6-22(20)33-23/h2-3,5-10,16-17H,4,11-15H2,1H3,(H,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNMIHFALBVIWQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)N2CCCN(CC2)C(=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 CC1=CSC(=N1)N2CCCN(CC2)C(=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 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.17256188 34 0 0 0 0 0 0 0 1 -1