57863864 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 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 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 8 8 9 9 10 11 11 11 12 13 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 25 25 25 9 13 10 12 14 23 25 11 14 17 8 12 24 9 10 26 27 18 16 28 29 15 14 30 31 19 20 24 32 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 1 1 1 1 2 1 1 1 1 1 1 2 3 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 7.7414 10.6328 5.7524 9.8238 5.5714 9.0147 2 9.3238 8.736 10.3238 4.5768 9.8238 7.1537 6.1591 9.8238 3.989 5.9781 10.9115 10.6898 8.9577 10.6898 8.9577 9.8238 2.9945 8.9577 9.2932 8.5651 4.0196 4.7477 7.7109 6.9828 4.5463 3.8182 6.5445 6.2303 5.4117 11.4131 11.276 10.4099 11.2267 8.4208 11.2267 8.4208 8.6477 8.4208 9.2677 2.1581 0.5026 1.9491 -4.0852 3.6716 0.5026 4.1671 1.4537 2.2627 1.4537 3.5671 -0.0852 2.9672 2.8626 -1.0852 4.3761 4.5852 2.2627 -1.5852 -1.5852 -2.5852 -2.5852 -3.0852 4.2716 -4.5852 2.5345 2.8586 3.2953 2.9711 3.239 3.5631 4.6479 4.9721 4.333 5.1516 4.8374 1.8982 2.7643 2.6271 -1.2752 -1.2752 -2.8952 -2.8952 -4.0482 -4.8952 -5.1221 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 15 15 19 20 21 22 10 12 8 12 10 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04000000000C0CC5DE06B28693081448B807A57254048288202F6030089821BF4CD80EA6B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-cyanoethyl)-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 N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-methylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-cyanoethyl)-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-(2-cyanoethyl)-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 N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-methyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-cyanoethyl)-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/C18H21N3O3S/c1-13-16(11-25-12-17(22)21(2)10-4-9-19)20-18(24-13)14-5-7-15(23-3)8-6-14/h5-8H,4,10-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APNHZQZNZBAZIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.13036271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.4 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)CCC#N 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)CCC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.13036271 25 0 0 0 0 0 0 0 1 -1