45781651 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 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 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 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 16 17 17 19 19 20 20 21 21 22 23 24 24 25 26 27 27 28 28 29 29 30 31 32 32 32 33 33 33 34 35 35 35 18 26 15 16 22 32 23 33 34 12 16 44 15 18 45 18 21 29 34 54 12 13 14 36 15 37 38 39 40 41 42 43 17 19 20 23 46 22 47 24 26 25 25 27 28 48 49 30 50 31 51 30 31 52 53 55 56 57 58 59 60 35 61 62 63 1 1 2 2 1 1 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 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 7 11 15 37 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 7.2437 6.3301 2.866 2 5.4641 10.6221 4.5981 5.4641 6.4347 9.0398 3.732 4.5981 3.732 2.866 5.4641 3.732 3.732 6.3301 4.5981 2.866 7.4128 2.866 4.5981 7.8195 3.732 7.9128 7.2318 8.8141 8.633 7.6385 9.2208 2 5.4641 10.0343 10.441 3.732 5.135 4.352 3.732 3.112 2.556 2.3291 3.176 5.135 4.9272 5.135 2.3291 3.732 8.5294 6.6152 9.1785 7.2741 9.8374 8.6753 1.38 2 2.62 4.8441 5.4641 6.0841 11.0074 10.6932 9.8746 0.4059 -1.1873 -2.1873 -5.6873 -5.6873 4.9648 -2.1873 0.3127 1.8072 5.6693 -0.6873 -1.1873 0.3127 -1.1873 -0.6873 -2.6873 -3.6873 0.8127 -4.1873 -4.1873 2.0151 -5.1873 -5.1873 2.9286 -5.6873 1.1491 3.7376 3.0332 4.7557 4.6512 3.9467 -6.6873 -6.6873 5.7738 6.6873 -1.3073 -1.4973 0.3127 0.9327 0.3127 -0.6504 -1.4973 -1.7243 -2.4973 0.6227 -3.8773 -3.8773 -6.3073 1.0843 3.6728 2.5316 5.1528 4.0115 6.1709 -6.6873 -7.3073 -6.6873 -6.6873 -7.3073 -6.6873 6.4352 7.2537 6.9395 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 12 17 17 19 20 21 22 23 24 24 27 28 29 29 18 26 18 21 7 19 20 23 22 26 25 25 27 28 30 31 30 31 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80040000000000000000000000000016000000030600000000000000001D000001E04100000000D2CC5DE06B3D792C81408AC032572740082F8A9652A390988B5BE6CD88C67B2E4BDBB9431286DD717C8E9A7BAE89C8E08000108000000001000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2-methyl-propyl]-3,5-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-3,5-dimethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2-methyl-propyl]-3,5-dimethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N4O5S/c1-14(2)22(28-23(31)17-10-19(33-4)12-20(11-17)34-5)24(32)29-25-27-21(13-35-25)16-6-8-18(9-7-16)26-15(3)30/h6-14,22H,1-5H3,(H,26,30)(H,28,31)(H,27,29,32)/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVFOENWDPNPKQD-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.17804118 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3=CC(=CC(=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3=CC(=CC(=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.17804118 35 1 1 0 0 0 0 0 1 -1