46861524 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 16 8 8 8 7 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 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 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 19 20 20 20 21 21 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 31 32 32 33 33 34 35 36 36 37 38 38 39 39 40 40 41 34 35 17 22 31 17 18 53 19 21 31 20 22 55 9 32 36 10 37 12 13 17 42 14 43 44 15 45 46 16 47 48 16 49 50 51 52 23 24 22 25 54 28 29 30 26 27 26 56 27 57 33 34 58 59 60 61 62 63 64 65 66 67 68 32 69 70 35 71 72 73 37 38 39 40 74 41 75 41 76 77 1 1 2 2 2 1 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 19 6 22 25 54 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 5.9237 10.5493 4.3211 6.6353 10.1921 6.2781 3.9639 4.6783 5.2619 4.6783 11.8385 12.5063 12.1491 13.4848 13.1276 13.7955 10.86 9.2136 5.6103 2.9854 7.2566 4.6318 8.903 8.5458 5.9209 7.9244 7.5673 2.0069 2.7792 3.1916 5.9674 4.9889 6.8725 5.3345 6.8742 3.732 3.732 2.866 2.866 2 2 11.6459 11.98 12.7376 12.1286 11.5353 13.5054 14.0986 13.654 12.8964 14.3424 14.178 10.3847 6.2169 4.1565 9.317 8.7384 7.7318 7.1532 1.879 1.4002 2.1348 3.3859 2.6513 2.1725 2.585 3.3195 3.7983 4.9684 4.3751 7.3735 4.7145 7.3765 2.866 2.866 1.4631 1.4631 3.6124 -0.5704 -0.1129 -1.3953 1.1244 0.2996 1.582 -1.8077 -2.6124 -3.4172 0.5864 -0.1579 1.5369 0.0483 1.7431 0.9988 0.3801 0.9182 1.0439 1.3757 0.5058 0.8377 -0.0323 1.6625 1.9944 -0.2385 1.4563 1.1695 2.3542 0.3972 -0.651 -0.8572 2.3018 2.8044 3.3018 -2.1124 -3.1124 -1.6124 -3.6124 -2.1124 -3.1124 -0.003 -0.4856 -0.7332 2.1565 1.6242 -0.5714 -0.0391 2.0707 2.3184 0.7068 1.4867 1.7138 1.1717 2.1713 -0.4938 2.2518 -0.8278 1.9178 1.7762 1.0417 0.5628 2.4821 2.9609 2.2264 0.2694 -0.2094 0.5251 -0.2375 -0.7698 1.9365 2.8055 3.6653 -0.9924 -4.2324 -1.8024 -3.4224 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 10 18 18 19 21 21 23 24 25 25 33 36 36 37 38 39 40 34 35 9 36 10 37 23 24 22 26 27 26 27 33 34 35 37 38 39 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 914 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004000000000000000000000000001624000003060C000000000005801FC00001E04180000000DA8C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860B2E095B1942008609600E8C8071888008E00008000000000200001000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-(3-thienyl)ethyl]amino]phenyl]cyclohexanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-[2-(tert-butylamino)-2-oxo-1-(3-thiophenyl)ethyl]amino]phenyl]cyclohexanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(<I>tert</I>-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclohexanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclohexanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[2-(benzotriazol-1-yl)ethanoyl-[2-(tert-butylamino)-2-oxidanylidene-1-thiophen-3-yl-ethyl]amino]phenyl]cyclohexanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-keto-1-(3-thienyl)ethyl]amino]phenyl]cyclohexanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H36N6O3S/c1-31(2,3)33-30(40)28(22-17-18-41-20-22)37(27(38)19-36-26-12-8-7-11-25(26)34-35-36)24-15-13-23(14-16-24)32-29(39)21-9-5-4-6-10-21/h7-8,11-18,20-21,28H,4-6,9-10,19H2,1-3H3,(H,32,39)(H,33,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBFPIBZGJTUCFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.25696021 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H36N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3CCCCC3)C(=O)CN4C5=CC=CC=C5N=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3CCCCC3)C(=O)CN4C5=CC=CC=C5N=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.25696021 41 1 0 1 0 0 0 0 1 -1