55372190 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 16 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 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 24 25 25 25 26 26 27 12 18 10 10 11 14 12 19 17 24 25 7 8 28 29 9 30 31 10 32 33 12 34 35 13 36 37 15 16 38 39 40 20 41 21 42 20 21 19 22 23 43 44 26 45 27 46 47 48 49 50 51 52 27 53 54 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 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.6783 9.7619 9.7619 4.6783 12.7619 7.7619 6.7619 8.2619 6.2619 9.2619 10.7619 5.2619 11.2619 9.2619 10.7619 12.2619 12.2619 3.732 3.732 11.2619 12.7619 2.866 2.866 13.7619 12.2619 2 2 8.3445 7.6542 6.1793 6.8695 7.6793 8.3695 6.8445 6.1542 11.3445 10.6542 8.7249 8.9519 9.7988 10.1419 12.5719 10.9519 13.3819 2.866 2.866 13.7619 14.3819 13.7619 11.7249 11.9519 12.7988 1.4631 1.4631 3.7688 2.0981 0.366 2.1594 -3.0981 2.0981 2.0981 1.232 2.9641 1.232 0.366 2.9641 -0.5 -0.5 -1.366 -0.5 -2.232 3.4641 2.4641 -2.232 -1.366 3.9641 1.9641 -3.0981 -3.9641 3.4641 2.4641 2.3101 2.7087 1.886 1.4875 1.02 0.6215 3.1761 3.5747 0.5781 0.9766 -0.19 -1.0369 -0.81 -1.366 0.0369 -2.769 -1.366 4.5841 1.3441 -3.7181 -3.0981 -2.4781 -3.6541 -4.501 -4.2741 3.7741 2.1541 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 13 13 15 16 17 17 18 18 19 22 23 26 12 18 12 19 15 16 20 21 20 21 19 22 23 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 465 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 0 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 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C1B3081008AC032572540083F0A0610A3848983D3864980820B2E09191842008608600E8C8071888000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-<I>N</I>-[[4-(dimethylamino)phenyl]methyl]-<I>N</I>-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)benzyl]-N-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3OS/c1-24(2)18-14-12-17(13-15-18)16-25(3)22(26)11-7-6-10-21-23-19-8-4-5-9-20(19)27-21/h4-5,8-9,12-15H,6-7,10-11,16H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGQYFDKFUPNVEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.18748367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)CN(C)C(=O)CCCCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)CN(C)C(=O)CCCCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.18748367 27 0 0 0 0 0 0 0 1 -1