46861529 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 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 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 4 4 5 5 5 6 6 6 7 8 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 19 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 28 31 10 18 14 15 18 10 16 44 7 17 24 8 25 10 11 12 13 33 34 35 36 37 38 39 40 41 19 20 23 42 43 21 22 18 45 46 21 47 22 48 49 50 26 28 25 27 29 31 51 30 52 53 32 54 32 55 56 57 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 53 54 55 56 57 5.9237 10.5493 6.6353 6.2781 10.1921 4.6783 5.2619 4.6783 11.8385 10.86 12.817 12.0447 11.6323 7.2566 5.6103 9.2136 4.9889 5.9674 7.5673 7.9244 8.5458 8.903 5.9209 3.732 3.732 6.8725 2.866 5.3345 2.866 2 6.8742 2 12.9448 13.4237 12.6891 11.438 12.1725 12.6514 12.2389 11.5044 11.0256 5.0633 5.2277 10.3847 4.9684 4.3751 7.1532 7.7318 8.7384 9.317 7.3735 2.866 4.7145 2.866 1.4631 7.3765 1.4631 3.6124 -0.5704 -1.3953 0.2996 1.1244 -1.8077 -2.6124 -3.4172 0.5864 0.3801 0.7926 -0.3921 1.5649 0.5058 1.0439 0.9182 -0.8572 -0.651 1.4563 -0.2385 1.6625 -0.0323 1.9944 -2.1124 -3.1124 2.3018 -1.6124 2.8044 -3.6124 -2.1124 3.3018 -3.1124 0.1859 0.9204 1.3993 -0.52 -0.9988 -0.2643 1.6927 2.1715 1.437 1.3359 0.556 1.7138 -0.2375 -0.7698 1.9178 -0.8278 2.2518 -0.4938 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 14 14 16 16 19 20 23 23 24 24 25 26 27 29 30 28 31 7 24 8 25 19 20 21 22 21 22 26 28 25 27 29 31 30 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 661 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 00000371E07BB00040000000000000000000000000016240000030600000000000005801FC00001E04180000000E08C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860A2E091B1942008609600E8C8071000000800008000000000200001000000000040000000000000 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]-2,2-dimethyl-propanamide 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]-2,2-dimethylpropanamide 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]-2,2-dimethylpropanamide 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]-2,2-dimethylpropanamide 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]-2,2-dimethyl-propanamide 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]-2,2-dimethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25N5O2S/c1-24(2,3)23(31)25-18-8-10-19(11-9-18)28(14-17-12-13-32-16-17)22(30)15-29-21-7-5-4-6-20(21)26-27-29/h4-13,16H,14-15H2,1-3H3,(H,25,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVLQALFGTUDNSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.17289623 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3 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 2021.10.14 447.17289623 32 0 0 0 0 0 0 0 1 -1