70789816 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 10 10 10 11 11 11 12 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 9 12 21 28 27 28 58 10 14 30 11 31 32 13 33 34 13 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 9 6 10 14 30 3 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 3.866 3.866 3 2.134 2.134 4.732 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 3.866 4.4766 4.0781 3.3985 2.6015 1.5234 1.9219 1.9219 1.5234 4.422 5.269 5.042 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 4.2578 -1.2811 4.2578 4.2578 -3.1082 5.2578 -0.33 -2.0901 5.7578 6.7578 7.2578 5.7578 6.7578 5.2578 3.2578 2.7578 2.7578 1.7578 1.7578 1.2578 0.2578 -4.7262 -5.5352 -3.8126 -6.4488 -0.33 -3.0036 -1.2811 -7.2578 5.1378 6.6501 7.3404 7.7327 7.7327 5.8654 5.1752 7.3404 6.6501 4.7208 4.9478 5.7947 3.0678 3.0678 1.4478 1.4478 -4.3795 -5.1722 -5.8819 -5.0892 -4.1594 -3.3667 -6.1021 -6.8948 -0.1384 -7.6222 -7.7594 -6.8934 -2.0253 8 8 8 8 3 8 8 8 8 8 8 8 2 2 7 7 9 15 15 16 17 18 19 21 26 28 21 28 14 16 17 18 19 20 20 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 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 00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04104000000C28C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271888800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-[(2-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-[(2-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-(2-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-(2-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-(2-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-(2-methylpiperidino)sulfonylphenyl]thiazol-2-yl]hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O3S2/c1-3-4-5-9-20(25)23-21-22-19(15-28-21)17-10-12-18(13-11-17)29(26,27)24-14-7-6-8-16(24)2/h10-13,15-16H,3-9,14H2,1-2H3,(H,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHBYUYWOAGEFJL-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)N3CCCCC3C 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)N3CCCCC3C 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 1 0 1 0 0 0 0 1 -1