3215387 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 56 57 58 59 60 61 16 9 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 32 32 32 33 33 33 21 31 28 14 18 8 14 45 15 17 18 27 31 9 10 34 11 35 36 12 37 38 13 39 40 13 41 42 43 44 15 16 46 19 20 22 23 21 24 47 25 48 27 28 49 29 50 26 51 26 52 53 32 30 30 54 55 33 56 57 58 59 60 61 1 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 15 6 14 16 46 3 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 56 57 58 59 60 61 3.4782 3.5827 7.0468 4.4487 7.9128 5.3147 2 8.7788 8.7788 9.6448 9.6448 10.5109 10.5109 7.0468 6.1808 6.1808 5.3147 4.4487 5.3147 7.0468 3.5827 4.4487 6.1808 5.3147 7.0468 6.1808 2.6691 4.4487 6.1808 5.3147 2.5 2.4612 2.0933 8.2419 8.1682 8.5668 10.0434 9.2463 9.2463 10.0434 11.1215 10.7229 10.7229 11.1215 7.9128 6.1808 4.7778 7.5837 3.9118 6.7177 4.7778 7.5837 6.1808 6.7177 5.3147 3.0677 2.3323 1.8548 1.5269 1.8411 2.6597 -1.2445 -3.25 -1.25 1.25 0.25 -0.25 -0.5864 -0.25 -1.25 0.25 -1.75 -0.25 -1.25 -0.25 0.25 1.25 -1.25 0.25 1.75 1.75 -0.25 -1.75 -1.75 2.75 2.75 3.25 0.1567 -2.75 -2.75 -3.25 -1.4524 1.1349 -2.366 -0.56 -1.1423 -1.8326 0.7249 0.7249 -2.225 -2.225 -0.3577 0.3326 -1.8326 -1.1423 0.87 -0.37 1.44 1.44 -1.44 -1.44 3.06 3.06 3.87 -3.06 -3.87 1.2638 1.7413 1.006 -2.1138 -2.9324 -2.6182 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 15 16 16 17 17 19 20 21 22 23 24 25 28 29 21 31 27 31 14 19 20 22 23 24 25 27 28 29 26 26 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 668 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 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 00000371E07B31004000000000000000000000000001600000003060C000000000000001D000001F04100000000C28C1DE0C32C193C81008AC032572540082F0A0650A38089895B864C808603AE0D5B1942188609600E8C9471888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxo-1-phenyl-ethyl]-N-(3-fluorophenyl)-2,4-dimethyl-thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-2,4-dimethyl-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-<I>N</I>-(3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-oxidanylidene-1-phenyl-ethyl]-N-(3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexylamino)-2-keto-1-phenyl-ethyl]-N-(3-fluorophenyl)-2,4-dimethyl-thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28FN3O2S/c1-17-24(33-18(2)28-17)26(32)30(22-15-9-12-20(27)16-22)23(19-10-5-3-6-11-19)25(31)29-21-13-7-4-8-14-21/h3,5-6,9-12,15-16,21,23H,4,7-8,13-14H2,1-2H3,(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZFXFZLRFDOSNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.18862648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C)C(=O)N(C2=CC(=CC=C2)F)C(C3=CC=CC=C3)C(=O)NC4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C)C(=O)N(C2=CC(=CC=C2)F)C(C3=CC=CC=C3)C(=O)NC4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.18862648 33 1 0 1 0 0 0 0 1 -1