70680671 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 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 1 1 2 2 3 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 22 22 22 23 24 25 26 4 5 6 18 21 26 17 13 14 17 21 42 21 25 10 11 17 27 12 28 29 12 30 31 32 33 15 34 35 16 36 37 16 38 39 40 41 19 20 23 43 24 44 23 24 25 45 46 26 47 2 2 1 1 1 1 2 1 1 1 1 1 2 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 1 1 1 2 1 2 1 1 1 1 2 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 3 2.5 2.6865 4 2 3 4.0878 3.809 4.2688 4.1124 5.2565 5.1001 3.809 2.191 3.5 2.5 3.681 3 2.134 3.866 3.5 3 2.134 3.866 3 2.191 3.666 3.5 4.0154 5.8689 5.3535 5.0031 5.7124 4.119 4.3754 1.6246 1.881 4.1064 3.4352 2.5648 1.8936 4.7044 1.597 4.403 1.597 4.403 1.6013 3.3378 -2.201 -4.0281 3.3378 3.3378 4.3379 -3.01 -1.2499 -4.7326 -5.7203 -4.889 -5.8767 4.9256 4.9256 5.8767 5.8767 -3.9236 2.3378 1.8378 1.8378 -2.201 0.3379 0.8379 0.8379 -0.6621 -1.2499 -4.8773 -5.6233 -6.3326 -4.986 -4.2766 -6.4891 -5.9737 4.3887 5.1778 5.1778 4.3887 6.0056 6.4933 6.4933 6.0056 -2.9452 2.1478 2.1478 0.5279 0.5279 -1.0583 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 18 18 19 20 22 22 25 21 26 21 25 19 20 23 24 23 24 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 604 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 00000371E07B3000600000000000000000000000600162C0000030000000000000000001C000001E04104000000D08C5DE04B19192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271880800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]cyclobutanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]cyclobutanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]cyclobutanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O3S2/c22-17(14-4-3-5-14)20-18-19-16(12-25-18)13-6-8-15(9-7-13)26(23,24)21-10-1-2-11-21/h6-9,12,14H,1-5,10-11H2,(H,19,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BSERLNWDNLJYKM-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 2021.05.07 391.10243389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4CCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4CCC4 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 2021.05.07 391.10243389 26 0 0 0 0 0 0 0 1 -1