46861528 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 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 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 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 27 28 29 29 30 30 31 31 32 32 33 33 34 23 27 12 28 9 11 12 6 10 13 7 17 18 28 48 14 35 36 12 37 38 15 16 17 21 22 23 19 39 20 40 24 19 20 41 42 25 43 27 44 45 26 46 26 47 49 50 29 30 31 32 51 33 52 34 53 34 54 55 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 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 53 54 55 5.9237 6.6353 10.5493 6.2781 4.6783 5.2619 4.6783 10.1921 5.6103 4.9889 7.2566 5.9674 3.732 5.9209 7.5673 7.9244 3.732 9.2136 8.5458 8.903 2.866 6.8725 5.3345 2.866 2 2 6.8742 10.86 11.8385 12.1491 12.5063 13.1276 13.4848 13.7955 5.0633 5.2277 4.9684 4.3751 7.1532 7.7318 8.7384 9.317 2.866 7.3735 4.7145 2.866 1.4631 10.3847 1.4631 7.3765 11.7351 12.3137 13.3203 13.8989 14.4022 3.6124 -1.3953 -0.5704 0.2996 -1.8077 -2.6124 -3.4172 1.1244 1.0439 -0.8572 0.5058 -0.651 -2.1124 1.9944 1.4563 -0.2385 -3.1124 0.9182 1.6625 -0.0323 -1.6124 2.3018 2.8044 -3.6124 -2.1124 -3.1124 3.3018 0.3801 0.5864 1.5369 -0.1579 1.7431 0.0483 0.9988 1.3359 0.556 -0.2375 -0.7698 1.9178 -0.8278 2.2518 -0.4938 -0.9924 1.9365 2.8055 -4.2324 -1.8024 1.7138 -3.4224 3.6653 1.9984 -0.7473 2.3324 -0.4132 1.1266 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 11 11 13 13 14 14 15 16 17 18 18 21 22 24 25 29 29 30 31 32 33 23 27 6 13 7 17 15 16 17 21 22 23 19 20 24 19 20 25 27 26 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 695 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 00000371E07BB0004000000000000000000000000001624000003060C000000000005801FC00001E04180000000C08C5DE04B0C1B3C80008AE0325725400830484259A1058D839B874D80860B2E095B1942108609600E8C9871888008E00008000000000200001000000000040000000000000 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]benzamide 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]benzamide 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]benzamide 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]benzamide 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]benzamide 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]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H21N5O2S/c32-25(17-31-24-9-5-4-8-23(24)28-29-31)30(16-19-14-15-34-18-19)22-12-10-21(11-13-22)27-26(33)20-6-2-1-3-7-20/h1-15,18H,16-17H2,(H,27,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHSQOXMSNUWORU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.14159610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H21N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=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 C1=CC=C(C=C1)C(=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 2021.10.14 467.14159610 34 0 0 0 0 0 0 0 1 -1