57863610 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 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 28 28 10 12 13 14 11 26 28 7 11 16 8 14 9 29 30 10 13 17 18 31 32 12 33 34 19 15 20 21 35 36 37 22 38 23 39 40 41 42 24 43 25 44 27 45 27 46 26 47 26 48 49 50 51 52 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 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 50 51 52 7.3347 10.226 5.3457 9.417 5.1646 8.608 4.1701 8.917 3.5823 8.3292 5.7524 6.7469 9.917 9.417 9.417 5.5714 3.989 2.5878 10.5048 10.283 8.551 3.4013 2 10.283 8.551 9.417 2.4067 8.551 3.6128 4.341 8.8865 8.1583 7.3042 6.576 6.1377 5.8235 5.005 4.6056 2.3356 11.0064 10.8692 10.0032 10.82 8.014 3.6534 1.3834 10.82 8.014 2.0423 8.241 8.014 8.861 1.4014 -0.2542 1.1923 -4.8419 2.9149 -0.2542 2.8104 0.6969 3.6194 1.5059 2.1059 2.2104 0.6969 -0.8419 -1.8419 3.8284 4.5329 3.5148 1.5059 -2.3419 -2.3419 5.3419 4.3239 -3.3419 -3.3419 -3.8419 5.2374 -5.3419 2.5386 2.2144 1.7777 2.1019 2.4822 2.8064 3.5763 4.3948 4.0806 4.5977 2.9484 1.1415 2.0075 1.8703 -2.0319 -2.0319 5.9083 4.2591 -3.6519 -3.6519 5.739 -4.805 -5.6519 -5.8789 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 9 9 15 15 17 18 20 21 22 23 24 25 13 14 8 14 13 17 18 20 21 22 23 24 25 27 27 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016000000030600000000000000001D000001E04000000000C0CC5DE06B28693081448A803A57254048288202F6030089821BF4CD80E26B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-N-methyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-methyl-N-(phenylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-<I>N</I>-methylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-methylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-methyl-N-(phenylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylthio]-N-methyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O3S/c1-16-20(23-22(27-16)18-9-11-19(26-3)12-10-18)14-28-15-21(25)24(2)13-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CJZQYWWCZQZXLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.15076381 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N(C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.15076381 28 0 0 0 0 0 0 0 1 -1