27444364 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 48 49 50 51 52 53 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 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 1 1 2 2 5 6 6 7 7 7 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 19 19 20 20 20 23 23 24 24 25 26 26 27 27 28 28 29 29 30 3 4 6 13 22 25 21 9 10 21 22 47 22 23 11 31 32 12 33 34 12 35 36 37 38 14 15 17 39 18 40 17 18 19 41 42 20 43 44 21 45 46 24 25 26 27 48 28 49 29 50 30 51 30 52 53 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 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 47 48 49 50 51 52 53 6.4021 5.4791 7.4021 5.4021 6.4021 6.4021 4.6701 3.8611 7.2112 5.5931 6.9021 5.9021 6.4021 7.2682 5.5361 6.4021 7.2682 5.5361 6.4021 5.5361 5.5361 4.6701 4.1701 3.5823 5.1701 2.5878 3.989 2 3.4013 2.4067 7.5212 7.7776 5.0267 5.2831 7.5086 6.8373 5.967 5.2957 7.8051 4.9992 7.8051 4.9992 6.6142 7.0127 5.3241 4.9255 4.1332 5.5345 2.3356 4.6056 1.3834 3.6534 2.0423 4.2658 -3.322 4.2658 4.2658 -1.7342 5.2658 -1.7342 -3.322 5.8536 5.8536 6.8046 6.8046 3.2658 2.7658 2.7658 1.2658 1.7658 1.7658 0.2658 -0.2342 -1.2342 -2.7342 -4.273 -5.0821 -4.273 -4.9775 -5.9956 -5.7866 -6.8046 -6.7001 5.3166 6.1057 6.1057 5.3166 6.9335 7.4212 7.4212 6.9335 3.0758 3.0758 1.4558 1.4558 -0.3168 0.3735 0.3484 -0.3419 -1.4242 -4.7746 -4.4111 -6.0604 -5.7218 -7.371 -7.2017 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 13 14 15 16 16 23 24 24 26 27 28 29 22 25 22 23 14 15 17 18 17 18 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 662 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000600000000000000000000000000162C0000030600000000000000001D000001E04104000000C08C5DE04B19192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271888808E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-phenylthiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-phenyl-2-thiazolyl)-3-[4-(1-pyrrolidinylsulfonyl)phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-phenyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-phenylthiazol-2-yl)-3-(4-pyrrolidinosulfonylphenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23N3O3S2/c26-21(24-22-23-20(16-29-22)18-6-2-1-3-7-18)13-10-17-8-11-19(12-9-17)30(27,28)25-14-4-5-15-25/h1-3,6-9,11-12,16H,4-5,10,13-15H2,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZCXKEKCCALURTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.11808395 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23N3O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NC3=NC(=CS3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NC3=NC(=CS3)C4=CC=CC=C4 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 2021.10.14 441.11808395 30 0 0 0 0 0 0 0 1 -1