60492126 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 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 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 9 10 11 11 12 12 13 13 14 15 15 15 16 16 18 19 20 20 20 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 17 19 10 28 21 25 9 17 17 21 37 16 25 40 9 10 11 19 13 12 29 14 20 14 30 31 18 21 22 18 23 32 33 34 35 36 24 38 24 39 41 26 27 42 43 44 45 46 47 48 49 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 5.3511 3.1191 5.1646 2.2257 4.0421 3.7634 3.808 4.8511 4.8511 3.9851 5.7172 5.7172 3.9851 4.8511 3.5823 3.4013 4.3511 3.989 5.6602 6.5832 4.1701 2.5878 2.4067 2 3.2202 3.627 3.0392 2.2531 6.2541 3.4482 4.8511 4.6056 6.2498 6.2732 7.1201 6.8932 3.1468 2.3356 2.0423 4.4246 1.3834 4.141 4.0576 3.5408 2.6747 2.5376 1.9431 1.7161 2.5631 -1.5802 -4.119 0.2469 4.292 -2.5313 -0.7712 3.5875 -4.119 -3.119 -4.619 -4.619 -5.619 -5.619 -6.119 0.9514 2.6739 -1.5802 1.8649 -2.5313 -6.119 0.1424 0.8468 2.5694 1.6559 4.3965 5.31 6.119 -4.619 -4.309 -5.929 -6.739 1.9297 -2.7229 -6.656 -6.429 -5.5821 -0.836 0.2804 3.071 3.6523 1.591 4.9633 5.756 6.4835 6.6206 5.7546 -4.0821 -4.929 -5.156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 10 11 12 13 15 15 16 16 22 23 17 19 9 17 10 11 19 13 12 14 14 18 22 18 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 547 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 00000371E07B300040000000000000000000000000016000000030600000000000000001D000001E04100000000C0C85DE02B3D792C81408AC032572740082F8A9652A39098835366CD88C26B2E4BD9B8431286ED513C8E9A79CC8E08E20000240000800004000048000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-3-(propanoylamino)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methylphenyl)-2-thiazolyl]-3-(1-oxopropylamino)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methyl-phenyl)-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-3-propionamido-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3S/c1-4-19(25)22-15-7-5-6-14(11-15)20(26)24-21-23-17(12-28-21)16-10-13(2)8-9-18(16)27-3/h5-12H,4H2,1-3H3,(H,22,25)(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYJJAOUPHUPHGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC 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 2021.05.07 395.13036271 28 0 0 0 0 0 0 0 1 -1