46861523 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 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 16 16 17 17 17 18 18 18 19 19 21 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 29 30 30 31 31 32 33 33 34 35 36 36 37 37 38 38 39 32 34 15 20 29 15 16 47 17 19 29 18 20 49 9 30 33 10 35 12 13 15 40 14 41 42 14 43 44 45 46 21 22 20 23 48 26 27 28 24 25 24 50 25 51 31 32 52 53 54 55 56 57 58 59 60 61 62 30 63 64 34 65 66 35 36 67 37 38 68 39 69 39 70 71 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 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 2 1 2 1 1 1 1 2 1 1 17 6 20 23 48 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 10.5493 4.3211 6.6353 10.1921 6.2781 3.9639 4.6783 5.2619 4.6783 11.8385 12.6762 12.3846 13.2223 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 3.732 6.8742 3.732 2.866 2.866 2 2 11.7244 12.3376 13.1956 12.7231 11.8652 13.7417 13.5609 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 0.0403 1.4241 0.878 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 -2.1124 3.3018 -3.1124 -1.6124 -3.6124 -2.1124 -3.1124 -0.0231 -0.4791 -0.2983 1.9435 1.7627 0.5394 1.3974 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 16 16 17 19 19 21 22 23 23 31 33 33 35 36 37 38 32 34 9 33 10 35 21 22 20 24 25 24 25 31 32 34 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 885 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 00000371F07BB00040000000000000000000000060016240000030600000000000005801FC00001E04180000000DA8C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860B2E095B1942008609600E8C8071800000A00008000000000200001000000000040000000000000 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32N6O3S/c1-29(2,3)31-28(38)26(20-15-16-39-18-20)35(25(36)17-34-24-10-5-4-9-23(24)32-33-34)22-13-11-21(12-14-22)30-27(37)19-7-6-8-19/h4-5,9-16,18-19,26H,6-8,17H2,1-3H3,(H,30,37)(H,31,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MIUWEMMHFMGNDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.22566008 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.7 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)C3CCC3)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)C3CCC3)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 2021.05.07 544.22566008 39 1 0 1 0 0 0 0 1 -1