25162066 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 8 7 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 18 18 18 20 20 21 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 28 30 30 31 31 32 32 33 33 15 16 34 17 19 29 13 14 15 15 17 19 20 48 22 29 57 11 12 35 36 13 37 38 14 39 40 41 42 43 44 17 18 45 19 46 47 23 24 22 26 49 50 51 52 27 53 28 54 27 28 29 30 31 55 56 32 58 33 59 34 60 34 61 1 1 1 2 2 2 1 1 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 16 1 17 18 45 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 6.4347 2.866 7.4516 6.3301 5.4641 7.8195 7.9128 4.5981 3.732 8.633 9.2208 7.6385 8.8141 7.2318 7.4128 6.3301 7.2437 5.4641 5.4641 4.5981 2.866 3.732 5.4641 3.732 4.5981 2.866 5.4641 3.732 4.5981 3.732 2 3.732 2 2.866 9.1903 8.4621 9.7348 9.6515 7.6817 7.0369 8.7708 9.4156 6.7178 6.8011 5.8102 5.252 4.8535 4.0611 2.654 2.2554 3.9441 4.3426 6.001 3.1951 6.001 3.1951 3.1951 4.269 1.4631 4.269 1.4631 5.023 -7.9715 2.6436 2.0285 -2.4715 6.1444 4.3649 2.0285 -2.4715 7.9715 7.1625 7.867 6.249 6.9535 5.2309 4.0285 3.6217 3.5285 2.5285 1.0285 -3.9715 -3.4715 0.5285 0.5285 -0.9715 -4.9715 -0.4715 -0.4715 -1.9715 -5.4715 -5.4715 -6.4715 -6.4715 -6.9715 8.2433 8.5675 6.8158 7.6085 8.4855 8.017 5.6305 6.099 7.3002 6.5075 4.3661 4.1111 3.4208 2.3385 -3.3889 -4.0792 -4.0541 -3.3639 0.8385 0.8385 -0.7815 -0.7815 -2.1615 -5.1615 -5.1615 -6.7815 -6.7815 3 8 8 8 8 8 8 8 8 8 8 8 8 16 20 20 23 24 25 25 26 26 30 31 32 33 18 23 24 27 28 27 28 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1004000000000000000000000000001000000003C6080000000000000014000001F04100000000C08C5D80CB1C083C00008A802255274008210016502100988810864C8082032E09D91842108609600C8C9871D89809E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-fluorophenyl)ethyl]-4-[[2-[4-oxo-2-(1-piperidyl)thiazol-5-yl]acetyl]amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-fluorophenyl)ethyl]-4-[[1-oxo-2-[4-oxo-2-(1-piperidinyl)-5-thiazolyl]ethyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-fluorophenyl)ethyl]-4-[2-(4-oxidanylidene-2-piperidin-1-yl-1,3-thiazol-5-yl)ethanoylamino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-fluorophenyl)ethyl]-4-[[2-(4-keto-2-piperidino-2-thiazolin-5-yl)acetyl]amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27FN4O3S/c26-19-8-4-17(5-9-19)12-13-27-23(32)18-6-10-20(11-7-18)28-22(31)16-21-24(33)29-25(34-21)30-14-2-1-3-15-30/h4-11,21H,1-3,12-16H2,(H,27,32)(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BNGSVQUDLUIISE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.17879007 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27FN4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)NCCC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=C(C=C3)C(=O)NCCC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.17879007 34 1 0 1 0 0 0 0 1 -1