46861530 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 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 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 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 31 27 30 12 20 12 13 37 16 19 20 7 21 23 8 24 10 11 12 32 11 33 34 35 36 14 15 17 38 18 39 17 18 40 41 22 42 43 21 44 45 25 27 24 26 28 30 46 29 47 48 31 49 31 50 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 2 1 1 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 5.9237 10.5493 6.6353 10.1921 6.2781 4.6783 5.2619 4.6783 11.8385 12.789 12.5828 10.86 9.2136 8.903 8.5458 7.2566 7.9244 7.5673 5.6103 5.9674 4.9889 5.9209 3.732 3.732 6.8725 2.866 5.3345 2.866 2 6.8742 2 11.558 12.7016 13.4087 13.158 12.2551 10.3847 9.317 8.7384 7.7318 7.1532 5.0633 5.2277 4.9684 4.3751 7.3735 2.866 4.7145 2.866 1.4631 7.3765 1.4631 3.6124 -0.5704 -1.3953 1.1244 0.2996 -1.8077 -2.6124 -3.4172 0.5864 0.2757 1.2542 0.3801 0.9182 -0.0323 1.6625 0.5058 -0.2385 1.4563 1.0439 -0.651 -0.8572 1.9944 -2.1124 -3.1124 2.3018 -1.6124 2.8044 -3.6124 -2.1124 3.3018 -3.1124 1.1393 -0.3381 0.2963 1.4855 1.7806 1.7138 -0.4938 2.2518 -0.8278 1.9178 1.3359 0.556 -0.2375 -0.7698 1.9365 -0.9924 2.8055 -4.2324 -1.8024 3.6653 -3.4224 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 13 13 14 15 16 16 22 22 23 23 24 25 26 28 29 27 30 7 23 8 24 14 15 17 18 17 18 25 27 24 26 28 30 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00040000000000000000000180000016240000030600000000000005801FC00001E04180000000D08C5DE04B0C1B3C80008AE0325725400830484219A1058D839B874980860B2E091B1942008609600E8C8071000000800008000000000200001000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]cyclopropanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]cyclopropanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OCKMJWOFMCSMEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.14159610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.14159610 31 0 0 0 0 0 0 0 1 -1