46861520 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 40 40 41 22 26 13 19 35 12 18 19 11 13 43 8 20 25 10 29 35 63 30 15 16 17 13 14 42 21 22 44 45 46 47 48 49 50 51 52 23 24 20 53 54 26 55 56 27 57 28 58 30 31 59 29 60 29 61 32 33 62 34 64 34 65 66 36 37 38 39 67 40 68 41 69 41 70 71 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 5 13 14 42 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 5.9237 4.3211 6.6353 10.5493 6.2781 3.9639 4.6783 5.2619 10.1921 4.6783 2.9854 5.6103 4.6318 5.9209 2.0069 2.7792 3.1916 7.2566 5.9674 4.9889 6.8725 5.3345 7.9244 7.5673 3.732 6.8742 8.903 8.5458 9.2136 3.732 2.866 2.866 2 2 10.86 11.8385 12.1491 12.5063 13.1276 13.4848 13.7955 6.2169 4.1565 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 7.7318 7.1532 7.3765 9.317 8.7384 2.866 10.3847 2.866 1.4631 1.4631 11.7351 12.3137 13.3203 13.8989 14.4022 3.6124 -0.1129 -1.3953 -0.5704 0.2996 1.582 -1.8077 -2.6124 1.1244 -3.4172 1.3757 1.0439 0.8377 1.9944 1.1695 2.3542 0.3972 0.5058 -0.651 -0.8572 2.3018 2.8044 -0.2385 1.4563 -2.1124 3.3018 -0.0323 1.6625 0.9182 -3.1124 -1.6124 -3.6124 -2.1124 -3.1124 0.3801 0.5864 1.5369 -0.1579 1.7431 0.0483 0.9988 1.1717 2.1713 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 -0.8278 1.9178 3.6653 -0.4938 2.2518 -0.9924 1.7138 -4.2324 -1.8024 -3.4224 1.9984 -0.7473 2.3324 -0.4132 1.1266 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 10 12 14 14 18 18 21 23 24 25 25 27 28 30 31 32 33 36 36 37 38 39 40 22 26 8 25 10 30 13 21 22 23 24 26 27 28 30 31 29 29 32 33 34 34 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 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 00000371E07BB0004000000000000000000000000001624000003060C000000000005801FC00001E04180000000CA8C5DE04B2C1B3C80008AE0325725400830484259A1058D839B874D80860B2E095B1942108609600E8C9871888008E00008000000000200001000000000040000000000000 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]benzamide 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]benzamide 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]benzamide 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]benzamide 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]benzamide 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]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H30N6O3S/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/h4-18,20,28H,19H2,1-3H3,(H,32,39)(H,33,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFLHJYVKSDUBNG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.21001001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H30N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.7 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)C3=CC=CC=C3)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)C3=CC=CC=C3)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 2021.05.07 566.21001001 41 1 0 1 0 0 0 0 1 -1