68056534 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 16 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 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 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 18 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 27 28 28 29 29 30 31 31 32 33 33 34 34 35 35 36 23 32 16 19 9 16 48 15 18 19 7 22 29 8 30 10 11 37 12 38 39 13 40 41 14 42 43 14 44 45 46 47 16 17 49 20 21 23 50 51 22 24 25 26 52 53 54 28 27 55 56 57 58 27 59 60 31 61 30 33 34 32 62 63 35 64 36 65 36 66 67 1 1 2 2 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 15 5 16 17 49 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 3.8898 7.6138 6.6353 8.903 6.2781 4.6783 5.2619 4.6783 9.5708 9.2601 10.5493 9.928 11.2171 10.9065 7.2566 7.9244 7.5673 5.6103 5.9674 6.8994 8.5458 4.9889 4.6318 7.2101 5.9209 8.8564 8.1886 4.2234 3.732 3.732 3.2291 3.0229 2.866 2.866 2 2 8.9641 8.7132 8.8776 11.0757 10.318 9.4016 10.1592 11.7641 11.5997 10.9271 11.5203 9.0956 7.064 6.1366 5.379 8.9598 4.9684 4.3751 6.796 5.7931 5.3142 6.0488 9.4631 8.3812 4.5325 2.8134 2.4569 2.866 2.866 1.4631 1.4631 1.6356 -1.0615 -1.2677 0.0952 0.4271 -1.6802 -2.4849 -3.2896 -0.6491 -1.5996 -0.4428 -2.3439 -1.1871 -2.1377 0.6333 -0.111 1.5838 1.1714 -0.5234 2.3282 1.7901 -0.7296 0.9652 3.2787 2.1219 2.7406 3.4849 0.0523 -1.9849 -2.9849 0.1586 1.1371 -1.4849 -3.4849 -1.9849 -2.9849 -0.7769 -1.3076 -2.0875 -0.1152 0.1324 -2.6715 -2.9191 -1.4792 -0.6992 -2.7573 -2.225 0.6846 0.044 1.499 1.7467 1.3286 -0.11 -0.6423 3.7401 2.7286 1.9941 1.5152 2.8684 4.0742 -0.4851 -0.3014 1.3903 -0.8649 -4.1049 -1.6749 -3.2949 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 15 17 17 20 21 23 24 26 28 29 29 30 31 33 34 35 23 32 7 29 8 30 16 20 21 24 26 28 27 27 31 30 33 34 32 35 36 36 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 748 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001624000003060C000000000005801FC00001E04180000000C28C5DE04B2C1B3C80008AE0325725400830484219A1058D8B9B874980860B2E095B1942008609600E8C8071888808E80000000001000200000000000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(benzotriazol-1-yl)acetyl]-(2-thienylmethyl)amino]-N-cyclohexyl-2-(o-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-<I>N</I>-cyclohexyl-2-(2-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(benzotriazol-1-yl)acetyl]-(2-thenyl)amino]-N-cyclohexyl-2-(o-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H31N5O2S/c1-20-10-5-6-14-23(20)27(28(35)29-21-11-3-2-4-12-21)32(18-22-13-9-17-36-22)26(34)19-33-25-16-8-7-15-24(25)30-31-33/h5-10,13-17,21,27H,2-4,11-12,18-19H2,1H3,(H,29,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VCPSENARAPHOCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.21984642 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31N5O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)CN4C5=CC=CC=C5N=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(CC3=CC=CS3)C(=O)CN4C5=CC=CC=C5N=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.21984642 36 1 0 1 0 0 0 0 1 -1