46861531 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 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 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 19 20 20 20 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 32 27 31 13 21 13 14 40 17 20 21 7 22 24 8 25 10 11 13 33 12 34 35 12 36 37 38 39 15 16 18 41 19 42 18 19 43 44 23 45 46 22 47 48 26 27 25 28 29 31 49 51 30 50 32 52 32 53 54 55 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 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 53 54 55 5.9237 10.5493 6.6353 10.1921 6.2781 4.6783 5.2619 4.6783 11.8385 12.6762 12.3846 13.2223 10.86 9.2136 8.5458 8.903 7.2566 7.5673 7.9244 5.6103 5.9674 4.9889 5.9209 3.732 3.732 6.8725 5.3345 2.866 2.866 2 6.8742 2 11.7244 12.3376 13.1956 12.7231 11.8652 13.7417 13.5609 10.3847 8.7384 9.317 7.1532 7.7318 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 0.0403 1.4241 0.878 0.3801 0.9182 1.6625 -0.0323 0.5058 1.4563 -0.2385 1.0439 -0.651 -0.8572 1.9944 -2.1124 -3.1124 2.3018 2.8044 -1.6124 -3.6124 -2.1124 3.3018 -3.1124 -0.0231 -0.4791 -0.2983 1.9435 1.7627 0.5394 1.3974 1.7138 2.2518 -0.4938 1.9178 -0.8278 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 14 14 15 16 17 17 23 23 24 24 25 26 28 29 30 27 31 7 24 8 25 15 16 18 19 18 19 26 27 25 28 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 2021.10.14 667 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 00000371E07BB00040000000000000000000000060016240000030600000000000005801FC00001E04180000000D08C5DE04B0C1B3C80008AE0325725400830484219A1058D839B874980860B2E091B1942008609600E8C8071800000800008000000000200001000000000040000000000000 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide 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]cyclobutanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23N5O2S/c30-23(15-29-22-7-2-1-6-21(22)26-27-29)28(14-17-12-13-32-16-17)20-10-8-19(9-11-20)25-24(31)18-4-3-5-18/h1-2,6-13,16,18H,3-5,14-15H2,(H,25,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALKYXNDYUAXIMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.15724617 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(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 C1CC(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 2021.10.14 445.15724617 32 0 0 0 0 0 0 0 1 -1