70680654 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 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 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 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 20 21 21 22 23 24 24 24 25 25 25 4 5 8 18 15 19 14 14 15 35 15 16 24 25 10 11 14 26 12 27 28 13 29 30 13 31 32 33 34 17 19 22 23 20 21 36 22 37 23 38 39 40 41 42 43 44 45 46 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 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 3 2.5 2.6865 4 2 4.0878 3.809 3 4.2688 3.9598 5.2688 4.7688 5.5778 3.681 3.5 3 3 3 2.191 2.134 3.866 2.134 3.866 2.134 3.866 3.6565 3.3934 3.6498 5.8753 5.204 4.354 5.1837 5.8878 6.1443 4.7044 1.6013 1.597 4.403 1.597 4.403 2.444 1.597 1.824 4.176 4.403 3.556 4.0546 -1.4842 -3.3113 4.0546 4.0546 -2.2932 -0.5332 5.0546 -4.0158 -4.9668 -4.0158 -5.5546 -4.9668 -3.2068 -1.4842 0.0546 1.0546 3.0546 -0.5332 2.5546 2.5546 1.5546 1.5546 5.5546 5.5546 -4.1128 -4.7147 -5.5038 -3.8869 -3.3992 -6.0154 -6.0154 -5.5038 -4.7147 -2.2284 -0.3416 2.8646 2.8646 1.2446 1.2446 6.0916 5.8646 5.0177 5.0177 5.8646 6.0916 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 16 17 17 18 18 20 21 15 19 15 16 19 22 23 20 21 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 562 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001E200000030000000000000000001C000001E04104000000D0885DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891020888271888800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(dimethylsulfamoyl)phenyl]thiazol-2-yl]cyclopentanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(dimethylsulfamoyl)phenyl]-2-thiazolyl]cyclopentanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(dimethylsulfamoyl)phenyl]thiazol-2-yl]cyclopentanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21N3O3S2/c1-20(2)25(22,23)14-9-7-12(8-10-14)15-11-24-17(18-15)19-16(21)13-5-3-4-6-13/h7-11,13H,3-6H2,1-2H3,(H,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRBWSYZUQHHHSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.10243389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.10243389 25 0 0 0 0 0 0 0 1 -1