653662 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 16 16 8 8 8 7 7 7 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 2 3 3 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 4 5 6 15 20 26 8 14 12 13 14 17 17 10 11 14 27 12 28 29 13 30 31 32 33 34 35 16 36 37 18 19 20 21 38 22 39 24 23 40 23 41 42 25 43 26 44 45 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 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 4.3968 2.309 5.2058 5.3968 3.3968 4.3968 3.5878 4.8968 4.3968 3.5308 5.2628 3.5308 5.2628 4.3968 4.3968 5.2628 3.8968 5.2628 6.1288 3.309 6.1288 6.9949 6.9949 3.618 2.809 2 4.9337 3.3187 2.9202 5.8734 5.4749 2.9202 3.3187 5.4749 5.8734 3.7862 4.1848 4.7259 6.1288 6.1288 7.5318 7.5318 4.2077 2.809 1.4103 -2.4434 3.9045 2.1444 -2.4434 -2.4434 -1.4434 2.1444 3.0955 0.5566 0.0566 0.0566 -0.9434 -0.9434 1.5566 -3.4434 -3.9434 3.0955 -4.9434 -3.4434 3.9045 -5.4434 -3.9434 -4.9434 4.8556 5.4434 4.8556 0.8666 0.6393 -0.051 -0.051 0.6393 -0.8357 -1.526 -1.526 -0.8357 -3.3357 -4.026 -5.2534 -2.8234 -6.0634 -3.6334 -5.2534 5.0472 6.0634 5.0472 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 7 7 8 16 16 18 19 20 21 22 24 25 20 26 8 14 14 17 17 18 19 21 22 24 23 23 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30006000000000000000000000000001624000003C400000000000000001F000001E04044000000D00C5DB04B1118618100AAD0223723670C380892008B06988393804988828B2A09911842008648502A888073480000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-benzylsulfonyl-4-piperidyl)-3-(2-thienyl)-1,2,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-(phenylmethyl)sulfonyl-4-piperidinyl]-3-thiophen-2-yl-1,2,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-benzylsulfonylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-benzylsulfonylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-(phenylmethyl)sulfonylpiperidin-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-benzylsulfonyl-4-piperidyl)-3-(2-thienyl)-1,2,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O3S2/c22-26(23,13-14-5-2-1-3-6-14)21-10-8-15(9-11-21)18-19-17(20-24-18)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CACGICJDAQUQPD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.08678382 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NC(=NO2)C3=CC=CS3)S(=O)(=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C2=NC(=NO2)C3=CC=CS3)S(=O)(=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.08678382 26 0 0 0 0 0 0 0 1 -1