46861521 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 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 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 12 12 12 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 19 20 21 21 22 22 23 23 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 32 33 33 34 35 36 36 37 37 38 38 39 27 34 13 20 24 12 18 20 11 13 41 9 21 33 24 26 68 10 35 15 16 17 13 14 40 25 27 42 43 44 45 46 47 48 49 50 22 23 24 28 29 30 21 51 52 31 53 32 54 34 55 31 32 56 57 58 59 60 61 62 63 64 65 66 67 35 36 69 37 38 70 39 71 39 72 73 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 12 5 13 14 40 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 5.9237 4.3211 6.6353 10.5493 6.2781 3.9639 4.6783 10.1921 5.2619 4.6783 2.9854 5.6103 4.6318 5.9209 2.0069 2.7792 3.1916 7.2566 11.8385 5.9674 4.9889 7.5673 7.9244 10.86 6.8725 9.2136 5.3345 12.817 12.0447 11.6323 8.5458 8.903 3.732 6.8742 3.732 2.866 2.866 2 2 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 7.1532 7.7318 7.3735 4.7145 12.9448 13.4237 12.6891 11.438 12.1725 12.6514 12.2389 11.5044 11.0256 8.7384 9.317 10.3847 7.3765 2.866 2.866 1.4631 1.4631 3.6124 -0.1129 -1.3953 -0.5704 0.2996 1.582 -1.8077 1.1244 -2.6124 -3.4172 1.3757 1.0439 0.8377 1.9944 1.1695 2.3542 0.3972 0.5058 0.5864 -0.651 -0.8572 1.4563 -0.2385 0.3801 2.3018 0.9182 2.8044 0.7926 -0.3921 1.5649 1.6625 -0.0323 -2.1124 3.3018 -3.1124 -1.6124 -3.6124 -2.1124 -3.1124 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 1.9178 -0.8278 1.9365 2.8055 0.1859 0.9204 1.3993 -0.52 -0.9988 -0.2643 1.6927 2.1715 1.437 2.2518 -0.4938 1.7138 3.6653 -0.9924 -4.2324 -1.8024 -3.4224 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 10 12 14 14 18 18 22 23 25 26 26 33 33 35 36 37 38 27 34 9 33 10 35 13 25 27 22 23 31 32 34 31 32 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 879 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 00000371F07BB00040000000000000000000000000016240000030600000000000005801FC00001E04180000000EA8C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860B2E095B1942008609600E8C8071800000A00008000000000200001000000000040000000000000 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]-2,2-dimethyl-propanamide 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]-2,2-dimethylpropanamide 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]-2,2-dimethylpropanamide 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]-2,2-dimethylpropanamide 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]-2,2-dimethyl-propanamide 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]-2,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34N6O3S/c1-28(2,3)27(38)30-20-11-13-21(14-12-20)35(24(36)17-34-23-10-8-7-9-22(23)32-33-34)25(19-15-16-39-18-19)26(37)31-29(4,5)6/h7-16,18,25H,17H2,1-6H3,(H,30,38)(H,31,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NKNVWMCNULJELK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.24131014 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(=O)NC1=CC=C(C=C1)N(C(C2=CSC=C2)C(=O)NC(C)(C)C)C(=O)CN3C4=CC=CC=C4N=N3 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 2021.05.07 546.24131014 39 1 0 1 0 0 0 0 1 -1