50898058 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 16 8 8 8 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 10 14 8 9 16 22 19 7 9 19 20 21 8 10 15 11 24 25 12 13 17 26 18 27 19 28 29 30 31 32 17 18 33 34 35 36 37 38 39 40 23 41 42 43 44 45 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 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 5.1646 8.0559 7.2469 3.1756 6.4379 2.9945 6.7469 7.7469 7.2469 6.1591 7.2469 6.3809 8.113 4.5768 8.3347 7.2469 6.3809 8.113 3.5823 2 3.4013 6.3809 6.3809 6.7164 5.9882 5.844 8.6499 5.1341 4.4059 8.8363 8.6991 7.8331 5.844 8.6499 1.9352 1.3834 2.0648 3.9677 3.6534 2.8349 6.1688 5.7703 5.7609 6.3809 7.0009 2.6581 1.0026 -3.5852 2.4491 1.0026 4.1716 1.9536 1.9536 0.4148 2.7627 -0.5852 -1.0852 -1.0852 3.4672 2.7627 -2.5852 -2.0852 -2.0852 3.3626 4.0671 5.0852 -4.0852 -5.0852 3.0345 3.3586 -0.7752 -0.7752 3.739 4.0631 2.3982 3.2643 3.1271 -2.3952 -2.3952 4.6837 4.0023 3.4505 4.833 5.6516 5.3374 -3.5026 -4.1928 -5.0852 -5.7052 -5.0852 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 11 11 12 13 16 16 8 9 7 9 8 12 13 17 18 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 373 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04000000000C0CA5DE06B28693081448A803A57254048288202F6030089821BF4CD80E26B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-N,N-dimethyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N,N-dimethylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-<I>N</I>,<I>N</I>-dimethylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N,N-dimethylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N,N-dimethyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-dimethyl-2-[(5-methyl-2-p-phenetyl-oxazol-4-yl)methylthio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O3S/c1-5-21-14-8-6-13(7-9-14)17-18-15(12(2)22-17)10-23-11-16(20)19(3)4/h6-9H,5,10-11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HCSLOQITHKIYKK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13511374 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13511374 23 0 0 0 0 0 0 0 1 -1