24817748 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 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 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 3 4 5 5 5 6 7 7 7 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28 23 28 8 20 21 22 17 6 10 13 11 12 17 39 18 10 11 12 14 15 29 30 16 31 32 33 34 35 36 37 38 40 41 42 18 19 20 43 21 44 45 23 24 25 26 46 27 47 27 48 49 50 51 52 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 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 2 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 2.866 4.6551 4.5981 7.5464 6.1571 5.2435 6.1452 4.9641 6.3262 6.8262 5.348 6.7329 6.365 7.8207 4.6049 5.6218 6.5519 5.9641 6.2731 5.4641 5.4641 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 7.1636 7.2469 6.9398 6.6935 7.8855 8.4373 7.7559 4.19 4.1442 5.0198 5.5286 6.0367 5.1611 5.207 6.8628 5.6762 6.0747 6.001 3.1951 6.001 4.5981 1.69 1.4631 2.31 -4.3702 -1.2824 -3.3702 0.3731 4.7229 4.3162 1.3912 -0.3314 3.1138 3.9798 3.3217 2.2002 5.7011 4.0843 2.6525 6.3702 0.4777 -0.3314 -1.2824 -1.8702 -2.8702 -4.3702 -4.8702 -4.8702 -5.8702 -5.8702 -6.3702 -4.8702 1.7542 2.5469 5.4688 6.2269 3.4677 4.1491 4.7009 3.1133 2.2377 2.1918 1.456 6.831 6.7851 5.9095 -1.474 -3.4528 -2.7626 -4.5602 -6.1802 -6.1802 -6.9902 -4.3333 -5.1802 -5.4071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 8 9 9 18 19 22 22 23 24 25 26 8 20 6 10 11 18 10 11 19 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 512 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000162C0000030000000000000000001F000001E041C0000000C0CE1DE06B28792D80408AB03A5725602920C0027AA1038D8BBFE6CDA0D663AE4F5DF96BDA8E6CE19CAE9C7BF54020A00000000000020000000000000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-5-[[2-(methylthio)phenoxy]methyl]-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5-[[2-(methylthio)phenoxy]methyl]isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24N4O3S/c1-5-24-14(3)16(13(2)22-24)11-21-20(25)17-10-15(27-23-17)12-26-18-8-6-7-9-19(18)28-4/h6-10H,5,11-12H2,1-4H3,(H,21,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LSYRCHGWAXQRKI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.15691181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=C(C(=N1)C)CNC(=O)C2=NOC(=C2)COC3=CC=CC=C3SC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=C(C(=N1)C)CNC(=O)C2=NOC(=C2)COC3=CC=CC=C3SC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.15691181 28 0 0 0 0 0 0 0 1 -1