69693352 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 8 8 8 7 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 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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 29 29 29 12 19 20 28 10 15 32 19 21 40 18 19 24 47 48 28 29 49 10 11 13 30 31 12 14 18 16 33 17 34 20 35 36 17 37 38 39 24 22 25 23 41 26 28 42 43 27 44 27 45 46 50 51 52 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 50 51 52 6.3776 9.0805 2 8.267 4.5981 5.5686 7.9049 2.866 8.448 7.8602 8.0413 7.0468 9.4426 8.6291 7.6792 10.0303 9.6236 6.5468 5.4641 8.0859 4.5981 3.732 3.732 7.4982 5.4641 4.5981 5.4641 2.866 2 7.4296 7.3462 8.8836 9.6947 8.3769 7.2485 7.1652 10.6469 9.988 6.799 4.0611 3.1951 7.0675 6.9842 6.001 4.5981 6.001 7.5405 8.5215 3.403 1.69 1.4631 2.31 2.1675 -1.6571 -0.4257 0.17 2.0742 3.5688 -3.2751 -1.9258 1.8926 1.0836 2.8061 2.9107 1.7881 3.6152 -0.639 2.5971 3.5106 3.7767 2.5742 -1.5525 1.0742 0.5743 -0.4257 -2.3615 0.5743 -0.9257 -0.4257 -0.9257 -2.4258 1.5296 0.7369 0.1052 1.2217 4.1816 -0.193 -0.9857 2.5323 4.0122 4.3431 2.3843 0.8843 -1.9156 -2.7082 0.8843 -1.5457 -0.7357 -3.7767 -3.3399 -2.2357 -1.8888 -2.7357 -2.9627 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 11 12 13 14 16 21 21 22 23 25 26 12 19 18 19 11 13 14 18 16 17 17 22 25 23 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 546 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 4 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 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E00100000000C0CC19A043FD492C81440A802B57774048288293F422009D881AB6CC98E2632C0FDB98D31086CD603D8E9A7BCC8A08E80000040001000000000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[2-[[(3-amino-2-oxo-propyl)amino]methyl]phenyl]oxazol-2-yl]amino]-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[2-[[(3-amino-2-oxopropyl)amino]methyl]phenyl]-2-oxazolyl]amino]-N-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[2-[[(3-amino-2-oxopropyl)amino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[2-[[(3-amino-2-oxopropyl)amino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-N-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[2-[[(3-azanyl-2-oxidanylidene-propyl)amino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-N-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[2-[[(3-amino-2-keto-propyl)amino]methyl]phenyl]oxazol-2-yl]amino]-N-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N5O3/c1-23-20(28)14-6-4-7-16(9-14)26-21-25-13-19(29-21)18-8-3-2-5-15(18)11-24-12-17(27)10-22/h2-9,13,24H,10-12,22H2,1H3,(H,23,28)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NILSJDFYDRJJSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.18008961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1=CC(=CC=C1)NC2=NC=C(O2)C3=CC=CC=C3CNCC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1=CC(=CC=C1)NC2=NC=C(O2)C3=CC=CC=C3CNCC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.18008961 29 0 0 0 0 0 0 0 1 -1