70680673 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 16 16 8 8 8 7 7 7 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 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 22 23 23 23 24 24 24 3 4 6 13 20 21 22 9 10 19 21 21 22 38 11 25 26 12 27 28 12 29 30 31 32 14 15 17 33 18 34 17 18 19 35 36 20 37 23 24 39 40 41 42 43 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 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 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 2.191 3.5 3.681 4.2688 3.8621 4.119 4.3754 1.6246 1.881 4.1064 3.4352 2.5648 1.8936 4.403 1.597 4.403 1.597 1.6013 4.7044 4.7828 4.6995 3.2957 3.6099 4.4285 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 -1.3652 -2.3163 -4.0388 -4.8479 -5.7614 4.2734 5.0625 5.0625 4.2734 5.8903 6.378 6.378 5.8903 2.0326 2.0326 0.4126 0.4126 -1.1736 -3.0605 -5.1946 -4.4019 -5.5092 -6.3278 -6.0136 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 13 13 14 15 16 16 19 20 21 19 21 14 15 17 18 17 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 535 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 00000371E07B3000600000000000000000000000000162C0000030000000000000000001C000001E04104000000C08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820A2A099118420086891028888271080800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <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 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 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 N-[4-(4-pyrrolidinosulfonylphenyl)thiazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H19N3O3S2/c1-2-15(20)18-16-17-14(11-23-16)12-5-7-13(8-6-12)24(21,22)19-9-3-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,17,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BABPEVGDVNDYLO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.08678382 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H19N3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 365.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=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 CCC(=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 2021.10.14 365.08678382 24 0 0 0 0 0 0 0 1 -1