24979220 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 53 54 55 16 8 8 7 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 23 23 23 24 24 25 25 26 27 28 28 28 19 20 18 22 10 11 12 13 18 42 21 22 48 8 9 29 30 10 31 32 11 33 34 35 36 37 38 13 14 15 16 39 17 40 17 41 43 19 44 45 22 46 47 24 25 26 27 28 26 49 27 50 51 52 53 54 55 1 1 2 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 47 48 49 50 51 52 53 54 55 8.0622 9.7942 6.3301 12.3923 10.6603 5.4641 12.3923 13.2583 11.5263 13.2583 11.5263 12.3923 11.5263 13.2583 11.5263 13.2583 12.3923 9.7942 8.9282 7.1962 4.5981 6.3301 2.866 3.732 4.5981 2.866 3.732 2 12.7908 11.9938 13.8689 13.4704 11.3142 10.9157 13.4704 13.8689 10.9157 11.3142 13.7953 10.9893 13.7953 10.6603 12.3923 9.3267 8.5297 7.5947 6.7976 5.4641 3.732 5.135 2.3291 3.732 1.69 1.4631 2.31 -1 -2 -2 0.5 -0.5 -0.5 2.5 2 2 1 1 -0.5 -1 -1 -2 -2 -2.5 -1 -0.5 -0.5 -1 -1 -2 -0.5 -2 -1 -2.5 -2.5 2.975 2.975 1.8923 2.5826 2.5826 1.8923 0.4174 1.1077 1.1077 0.4174 -0.69 -2.31 -2.31 0.12 -3.12 -0.0251 -0.0251 -0.0251 -0.0251 0.12 0.12 -2.31 -0.69 -3.12 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 16 21 21 23 23 24 25 13 14 15 16 17 17 24 25 26 27 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C6080000000000000014000001E04100000000C08C5D804B2C083C00008880225525000820000210210088800087488086022C09191942008609400E8C8071080000E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-oxo-2-[2-(1-piperidyl)anilino]ethyl]sulfanyl-N-(p-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methylphenyl)-2-[[2-oxo-2-[2-(1-piperidinyl)anilino]ethyl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-methylphenyl)-2-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]sulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methylphenyl)-2-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]sulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methylphenyl)-2-[2-oxidanylidene-2-[(2-piperidin-1-ylphenyl)amino]ethyl]sulfanyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-keto-2-(2-piperidinoanilino)ethyl]thio]-N-(p-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H27N3O2S/c1-17-9-11-18(12-10-17)23-21(26)15-28-16-22(27)24-19-7-3-4-8-20(19)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,23,26)(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KSCDZDSRQCMZSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.18239829 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CSCC(=O)NC2=CC=CC=C2N3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)CSCC(=O)NC2=CC=CC=C2N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 397.18239829 28 0 0 0 0 0 0 0 1 -1