4501382 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 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 20 20 21 24 24 24 25 25 25 3 4 6 13 21 22 23 9 10 19 22 22 23 46 11 26 27 12 28 29 12 30 31 32 33 14 15 17 34 18 35 17 18 19 36 37 21 23 24 25 38 39 40 41 42 43 44 45 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 2 1 1 1 2 1 2 1 1 1 1 2 1 1 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 4 2 2.6865 3 3.809 4.0878 3.809 2.191 3.5 2.5 3 3.866 2.134 3 3.866 2.134 3 4.2688 2.191 3.5 3.681 3.8621 5.2634 4.119 4.3754 1.6246 1.881 4.1064 3.4352 2.5648 1.8936 4.403 1.597 4.403 1.597 3.6522 1.6013 3.2957 3.6099 4.4285 5.3282 5.88 5.1986 4.7044 3.2226 -2.3163 3.2226 3.2226 -4.1434 4.2226 -1.3652 -3.1253 4.8104 4.8104 5.7614 5.7614 2.2226 1.7226 1.7226 0.2226 0.7226 0.7226 -0.7774 -4.8479 -1.3652 -2.3163 -4.0388 -5.7614 -4.7433 4.2734 5.0625 5.0625 4.2734 5.8903 6.378 6.378 5.8903 2.0326 2.0326 0.4126 0.4126 -4.9127 -1.1736 -5.5092 -6.3278 -6.0136 -5.3599 -4.6785 -4.1267 -3.0605 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 13 13 14 15 16 16 19 21 22 19 22 14 15 17 18 17 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000600000000000000000000000000162C0000030000000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820A2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)thiazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-<I>N</I>-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21N3O3S2/c1-12(2)16(21)19-17-18-15(11-24-17)13-5-7-14(8-6-13)25(22,23)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BLMPOGZHWBNLDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.10243389 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21N3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.10243389 25 0 0 0 0 0 0 0 1 -1