8636028 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 17 16 8 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 18 18 20 21 21 22 22 23 23 24 24 25 25 25 26 19 14 15 20 7 9 28 14 18 20 11 14 8 10 27 12 13 11 29 30 31 32 33 15 16 34 17 35 36 19 37 19 38 21 22 25 23 39 24 40 26 41 26 42 43 44 45 46 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 4 10 8 27 2 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 2.866 5.6808 6.9942 3.732 7.1753 5.5116 2.866 2.866 3.732 2 4.5981 3.732 2 6.1808 4.7026 3.732 2 7.7631 2.866 7.582 7.3563 8.7576 7.9441 9.3454 8.5765 8.9386 2.866 4.269 3.52 3.1215 2.31 1.4631 1.69 4.269 1.4631 4.2419 4.269 1.4631 6.7397 9.0098 7.6919 9.962 8.5117 9.1931 8.6413 9.3031 -4.3817 2.8207 0.1276 0.1183 1.8502 1.2115 -0.3817 -1.3817 1.1183 0.1183 1.6183 -1.8817 -1.8817 1.9547 2.6128 -2.8817 -2.8817 2.6592 -3.3817 0.9366 3.5727 2.5546 4.3817 3.3637 0.8321 4.2772 0.2383 -0.1917 1.7009 1.0106 0.6552 0.4283 -0.4187 -1.5717 -1.5717 3.0276 -3.1917 -3.1917 3.6375 1.9882 4.9481 3.2988 0.2155 0.7673 1.4487 4.7788 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 8 8 11 12 13 16 17 18 18 21 22 23 24 14 15 11 14 4 12 13 15 16 17 19 19 21 22 23 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200044000000000000000000000000016000000030600000000000000001D000001E06100000000C2AC5DE24B3D193C81008AC032572740082F0A9610F38098894186688886022E19B91942008689502C8C8271080800E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-2-yl]-N-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-2-thiazolyl]-N-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[[(1<I>S</I>)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-<I>N</I>-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]thiazol-2-yl]-N-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20ClN3OS/c1-14(16-8-10-17(21)11-9-16)22-12-18-13-26-20(23-18)24(15(2)25)19-6-4-3-5-7-19/h3-11,13-14,22H,12H2,1-2H3/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KFKZIHMDZLYILF-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.1015611 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20ClN3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)Cl)NCC2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=C(C=C1)Cl)NCC2=CSC(=N2)N(C3=CC=CC=C3)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.1015611 26 1 1 0 0 0 0 0 1 -1