647700 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 34 18 32 33 23 32 15 11 13 15 7 14 16 8 17 10 23 32 12 35 36 19 20 21 22 17 24 18 23 37 38 25 39 40 26 41 27 42 29 43 30 44 28 45 31 46 33 47 33 48 31 49 34 50 34 51 52 53 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 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 8.0405 14.885 6.3758 9.3813 10.6665 4.6783 5.2619 4.6783 6.7094 7.5763 10.9739 11.9517 11.3369 3.732 9.6887 4.9889 3.732 9.0183 12.259 12.6221 11.0295 12.3147 5.9674 2.866 2.866 13.2368 13.5999 2 11.7 12.9851 2 7.3701 13.9072 12.6777 10.3598 10.9512 4.9684 4.3751 8.785 9.5435 11.8434 12.4315 10.4233 12.5053 2.866 2.866 13.4274 14.0155 1.4631 11.5094 13.5913 1.4631 13.0934 0.8759 -0.5914 0.2401 2.3598 1.1986 -1.8295 -2.6342 -3.4389 -1.3431 -0.8446 0.247 0.0374 1.9406 -2.1342 1.4082 -0.8789 -3.1342 0.6662 -0.9142 0.7794 2.8922 1.731 -0.6727 -1.6342 -3.6342 -1.1238 0.5698 -2.1342 3.6342 2.473 -3.1342 0.1339 -0.3818 3.4246 0.1618 -0.3725 -0.2593 -0.7916 0.0918 0.3368 -1.3742 1.3694 3.0222 1.141 -1.0142 -4.2542 -1.7137 1.0298 -1.8242 4.2242 2.343 -3.4442 3.8846 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 3 3 6 6 7 8 9 9 10 12 12 13 13 14 14 17 19 20 21 22 24 25 26 27 28 29 30 23 32 7 14 8 17 10 23 32 19 20 21 22 17 24 25 26 27 29 30 28 31 33 33 31 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB100400000000000000000000000000162C000003060C000000000005801FC00001F04080000000C08C5DE0CB0C0B3080448AA03257254009204046992101AD820B874980A60A2C091B19D2008608E00D8C8071080000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1-benzotriazolylmethyl)-1,3,4-oxadiazol-2-yl]thio]-N-[(4-fluorophenyl)methyl]-N-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-<I>N</I>-[(4-fluorophenyl)methyl]-<I>N</I>-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(benzotriazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]thio]-N-(4-fluorobenzyl)-N-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H19FN6O2S/c25-18-12-10-17(11-13-18)14-30(19-6-2-1-3-7-19)23(32)16-34-24-28-27-22(33-24)15-31-21-9-5-4-8-20(21)26-29-31/h1-13H,14-16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LZMWKHMCXZOKLD-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 2021.10.14 474.12742321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H19FN6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(CC2=CC=C(C=C2)F)C(=O)CSC3=NN=C(O3)CN4C5=CC=CC=C5N=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(CC2=CC=C(C=C2)F)C(=O)CSC3=NN=C(O3)CN4C5=CC=CC=C5N=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.12742321 34 0 0 0 0 0 0 0 1 -1