70789833 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 59 60 61 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 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 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 28 28 28 29 3 4 6 15 29 30 27 12 13 24 30 27 30 61 10 11 14 31 12 32 33 13 34 35 36 37 38 39 40 41 42 16 17 18 43 19 44 20 45 20 46 24 22 23 47 48 25 49 50 26 51 52 29 27 53 54 28 55 56 57 58 59 60 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 1 1 1 1 1 1 1 1 1 1 2 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 59 60 61 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 4.4499 3.8621 4.0432 3 4.2688 4.6309 3.681 4.2242 2.191 3.5 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 4.9639 4.8806 3.3481 3.4314 3.5291 3.6125 4.7828 4.6995 5.1449 5.0616 3.6578 3.972 4.7906 1.6013 4.7044 4.2146 -1.3243 4.2146 4.2146 -3.1514 5.2146 -0.3732 -2.1333 7.2146 6.7146 6.7146 5.7146 5.7146 8.2145 3.2146 2.7146 2.7146 1.7146 1.7146 1.2146 -5.5784 -4.7694 -6.492 0.2145 -3.8559 -7.301 -3.0469 -8.2145 -0.3732 -1.3243 7.5246 6.6069 7.2972 7.2972 6.6069 5.1319 5.8222 5.8222 5.1319 8.2145 8.8346 8.2145 3.0246 3.0246 1.4046 1.4046 -5.9251 -5.1325 -4.4227 -5.2154 -6.1453 -6.938 -4.2026 -3.4099 -7.6477 -6.855 -7.9624 -8.7809 -8.4667 -0.1816 -2.0685 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 15 15 16 17 18 19 24 29 30 24 30 16 17 18 19 20 20 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001600000003C400000000000000001C000001E04104000000D08C5DE04B39192C8100AAC0325727470C2F0B9610A3909883D3824988820B2A099118420086891028888271888808E10000000000000002000000000000000000000000000 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]heptanamide 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]heptanamide 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]heptanamide 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]heptanamide 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]heptanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[4-(4-methylpiperidino)sulfonylphenyl]thiazol-2-yl]enanthamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H31N3O3S2/c1-3-4-5-6-7-21(26)24-22-23-20(16-29-22)18-8-10-19(11-9-18)30(27,28)25-14-12-17(2)13-15-25/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JFAQELHKAJFVCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.18068421 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H31N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(=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 CCCCCCC(=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 2021.05.07 449.18068421 30 0 0 0 0 0 0 0 1 -1