70789835 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 54 55 56 57 58 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 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 1 1 1 1 1 1 2 2 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 22 23 23 23 24 24 24 25 25 25 26 29 29 29 3 4 6 15 26 28 27 12 13 21 28 27 28 58 10 11 14 30 12 31 32 13 33 34 35 36 37 38 39 40 41 16 17 18 42 19 43 20 44 20 45 21 26 23 24 46 47 25 48 49 27 50 51 29 52 53 54 55 56 57 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 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 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 47 48 49 50 51 52 53 54 55 56 57 58 3 2.5 4 2 2.6865 3 3.809 4.0878 3 3.866 2.134 3.866 2.134 3 3 2.134 3.866 2.134 3.866 3 3 3.8621 4.4499 4.2688 4.0432 2.191 3.681 3.5 4.6309 3.5369 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 3.62 3 2.38 1.597 4.403 1.597 4.403 3.3481 3.4314 4.9639 4.8806 4.7828 4.6995 3.5291 3.6125 1.6013 4.1293 4.9954 5.1325 4.7044 3.7578 -1.7811 3.7578 3.7578 -3.6082 4.7578 -0.83 -2.5901 6.7578 6.2578 6.2578 5.2578 5.2578 7.7578 2.7578 2.2578 2.2578 1.2578 1.2578 0.7578 -0.2422 -5.2262 -6.0352 -4.3126 -6.9488 -0.83 -3.5036 -1.7811 -7.7578 7.0678 6.1501 6.8404 6.8404 6.1501 4.6752 5.3654 5.3654 4.6752 7.7578 8.3778 7.7578 2.5678 2.5678 0.9478 0.9478 -4.8795 -5.6722 -6.3819 -5.5892 -4.6594 -3.8667 -6.6021 -7.3948 -0.6384 -8.1222 -8.2594 -7.3934 -2.5253 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 15 15 16 17 18 19 21 26 28 21 28 16 17 18 19 20 20 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271888800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]thiazol-2-yl]hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-thiazolyl]hexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-yl]hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O3S2/c1-3-4-5-6-20(25)23-21-22-19(15-28-21)17-7-9-18(10-8-17)29(26,27)24-13-11-16(2)12-14-24/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HFHTUFSPWPLFHD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.16503414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C 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 2021.05.07 435.16503414 29 0 0 0 0 0 0 0 1 -1