51189929 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 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 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 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 12 19 10 9 10 13 12 20 16 23 24 7 8 27 28 10 29 30 12 31 32 11 33 34 14 15 35 36 37 17 38 18 39 17 18 40 41 20 21 22 25 42 26 43 44 45 46 47 48 49 26 50 51 1 1 2 1 1 1 2 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 1 1 2 2 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 4.6783 7.7619 9.2619 4.6783 13.7619 6.7619 7.7619 6.2619 9.7619 8.2619 10.7619 5.2619 9.7619 11.2619 11.2619 12.7619 12.2619 12.2619 3.732 3.732 2.866 2.866 14.2619 14.2619 2 2 6.1793 6.8695 8.3445 7.6542 6.8445 6.1542 9.1793 9.8695 10.2988 10.0719 9.2249 10.9519 10.9519 12.5719 12.5719 2.866 2.866 13.7249 14.5719 14.7988 14.7988 14.5719 13.7249 1.4631 1.4631 2.0368 -1.366 -0.5 0.4273 -1.366 0.366 0.366 1.232 -1.366 -0.5 -1.366 1.232 0.366 -2.232 -0.5 -1.366 -2.232 -0.5 1.732 0.7321 2.232 0.2321 -2.232 -0.5 1.732 0.7321 0.154 -0.2446 0.5781 0.9766 1.4441 1.8426 -1.5781 -1.9766 0.056 0.903 0.676 -2.769 0.0369 -2.769 0.0369 2.8521 -0.3879 -2.542 -2.769 -1.922 -0.81 0.0369 -0.19 2.042 0.4221 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 11 11 14 15 16 16 19 19 20 21 22 25 12 19 12 20 14 15 17 18 17 18 20 21 22 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04000000000C08C1DE0432C1B3081008AC032572540083F0A0610A3848983D3864980820B2E09191842008608600E8C8071881000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-<I>N</I>-[[4-(dimethylamino)phenyl]methyl]-<I>N</I>-methylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)benzyl]-N-methyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N3OS/c1-23(2)17-13-11-16(12-14-17)15-24(3)21(25)10-6-9-20-22-18-7-4-5-8-19(18)26-20/h4-5,7-8,11-14H,6,9-10,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WOUNGBHLPYMZPW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.17183360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=C(C=C1)CN(C)C(=O)CCCC2=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)CCCC2=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 2021.05.07 367.17183360 26 0 0 0 0 0 0 0 1 -1