69361347 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 16 9 9 9 8 8 8 8 7 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 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 35 35 36 37 31 34 37 37 37 17 25 38 60 38 17 18 44 21 24 25 12 26 28 13 29 15 16 17 39 16 40 41 42 43 19 20 22 45 23 46 22 23 47 48 27 49 50 26 51 52 30 31 29 32 33 34 53 54 35 55 36 56 57 36 58 59 38 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 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 56 57 58 59 60 4.4607 4.4053 4.7713 5.7713 9.0862 5.1722 7.0034 6.1373 8.7291 4.815 3.2152 3.7988 3.2152 10.3754 11.3259 11.1197 9.3969 7.7506 7.4399 7.0827 5.7935 6.4614 6.1042 4.1472 4.5044 3.5259 4.4579 2.269 2.269 5.4094 3.8715 1.403 1.403 5.4112 0.5369 0.5369 5.2713 6.1373 10.0949 11.2386 11.9456 11.695 10.7921 8.9217 7.854 7.2753 6.2688 5.6901 3.6003 3.7646 3.5053 2.912 5.9104 3.2515 1.403 1.403 5.9134 0 0 7.5403 7.8448 10.2626 11.6286 9.8966 3.662 2.8372 10.7626 12.2626 5.3569 4.532 2.4247 1.62 0.8153 4.8188 4.5081 5.4866 4.6126 5.1506 4.2001 5.895 4.7382 3.9939 5.6887 5.2763 3.5815 3.3752 6.2268 2.12 1.12 6.5342 7.0368 2.62 0.62 7.5342 2.12 1.12 10.7626 11.2626 5.3717 3.8943 4.5287 5.7179 6.013 5.9462 3.7387 6.4843 3.4046 6.1502 5.5683 4.7884 3.9949 3.4626 6.1689 7.0379 3.24 0 7.8977 2.43 0.81 11.0726 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 13 18 18 19 20 21 21 27 27 28 28 29 30 32 33 35 31 34 12 28 13 29 19 20 22 23 22 23 30 31 29 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB98040000000000000000000180000016240000030600000000000005801FC00001F04180800000D08C5DE14B0C9B3C80208AE0325F25C00830484219A1058D839B874980860B2E091B1942008609600E8C8071000000800008000000000200001000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N5O2S.C2HF3O2/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17;3-2(4,5)1(6)7/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SKAOWMYVSAACTE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.13445986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22F3N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.13445986 38 0 0 0 0 0 0 0 2 -1