46861522 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 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 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 15 15 16 16 16 17 17 17 18 18 19 19 20 20 22 22 23 24 25 25 25 26 26 26 27 27 27 28 29 29 30 30 31 32 32 33 34 35 35 36 36 37 37 38 31 33 14 21 28 14 15 44 16 18 28 17 21 48 9 29 32 10 34 12 13 14 39 13 40 41 42 43 19 20 21 22 45 25 26 27 23 24 23 46 24 47 30 31 49 50 51 52 53 54 55 56 57 58 59 29 60 61 33 62 63 34 35 64 36 37 65 38 66 38 67 68 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 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 16 6 21 22 45 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 5.9237 10.5493 4.3211 6.6353 10.1921 6.2781 3.9639 4.6783 5.2619 4.6783 11.8385 12.789 12.5828 10.86 9.2136 5.6103 2.9854 7.2566 8.903 8.5458 4.6318 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 11.558 12.7016 13.4087 13.158 12.2551 10.3847 6.2169 9.317 8.7384 4.1565 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 0.2757 1.2542 0.3801 0.9182 1.0439 1.3757 0.5058 -0.0323 1.6625 0.8377 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 1.1393 -0.3381 0.2963 1.4855 1.7806 1.7138 1.1717 -0.4938 2.2518 2.1713 -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 15 15 16 18 18 19 20 22 22 30 32 32 34 35 36 37 31 33 9 32 10 34 19 20 21 23 24 23 24 30 31 33 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 869 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 00000371E07BB00040000000000000000000180000016240000030600000000000005801FC00001E04180000000DA8C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860B2E095B1942008609600E8C8071800000A00008000000000200001000000000040000000000000 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]cyclopropanecarboxamide 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]cyclopropanecarboxamide 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]cyclopropanecarboxamide 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]cyclopropanecarboxamide 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]cyclopropanecarboxamide 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]cyclopropanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XWLONETVJPZQKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.21001001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.6 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)C3CC3)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)C3CC3)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 2021.05.07 530.21001001 38 1 0 1 0 0 0 0 1 -1