60608662 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 16 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 12 13 11 19 9 10 11 16 19 42 17 27 28 8 9 29 30 10 31 32 33 34 35 36 12 37 38 14 20 19 22 16 18 21 39 40 18 23 41 25 43 24 44 26 45 24 46 47 26 48 49 50 51 52 53 54 55 1 1 2 2 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 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 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 44 45 46 47 48 49 50 51 52 53 54 55 6.1808 4.4487 7.0468 3.5827 8.7788 12.2429 2 2.5 2.6691 3.4782 4.4487 5.3147 7.0468 7.9128 9.6448 8.7788 11.3769 10.5109 7.9128 7.0468 9.6448 8.7788 11.3769 10.5109 7.9128 8.7788 13.109 12.2429 1.5851 1.4984 1.9336 2.6916 2.9791 2.1675 3.543 4.0982 4.9162 5.7133 8.5668 8.1682 10.5109 9.3158 6.5098 9.1079 9.3158 11.9138 10.5109 7.9128 9.3158 13.419 13.6459 12.799 11.6229 12.2429 12.8629 -1.25 -0.25 0.25 -1.75 0.25 1.25 -2.0864 -2.9524 -1.3433 -2.7445 -1.25 -1.75 -1.75 -1.25 1.75 1.25 1.75 1.25 -0.25 -2.75 2.75 -1.75 2.75 3.25 -3.25 -2.75 1.75 0.25 -1.6257 -2.4508 -3.2046 -3.5421 -0.8063 -0.9788 -3.3611 -2.7445 -2.225 -2.225 1.8326 1.1423 0.63 -0.06 -3.06 3.06 -1.44 3.06 3.87 -3.87 -3.06 1.2131 2.06 2.2869 0.25 -0.37 0.25 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 15 17 17 20 21 22 23 25 14 20 22 18 21 18 23 25 24 26 24 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000160000000306000000000000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A100888990864C8082032E09591842108608600E8C9871888008E00000040000400000000008000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(dimethylamino)phenyl]methyl]-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)sulfanyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(dimethylamino)phenyl]methyl]-2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-(dimethylamino)phenyl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(dimethylamino)phenyl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(dimethylamino)phenyl]methyl]-2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)sulfanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(dimethylamino)benzyl]-2-[(2-keto-2-pyrrolidino-ethyl)thio]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O2S/c1-24(2)18-9-7-8-17(14-18)15-23-22(27)19-10-3-4-11-20(19)28-16-21(26)25-12-5-6-13-25/h3-4,7-11,14H,5-6,12-13,15-16H2,1-2H3,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DEIMIZSRKZPEIE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SCC(=O)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=CC(=C1)CNC(=O)C2=CC=CC=C2SCC(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.18239829 28 0 0 0 0 0 0 0 1 -1