68652395 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 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 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 10 12 17 23 16 27 7 8 32 10 13 9 39 40 9 10 31 11 33 34 35 36 14 15 13 19 20 16 37 18 38 17 18 41 21 42 22 43 22 44 45 24 46 47 25 26 28 48 29 49 50 51 52 30 53 30 54 55 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 7 4 9 10 31 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 4.6783 9.7619 10.7619 6.7619 4.6783 7.7619 6.2619 7.7619 6.7619 5.2619 8.2619 3.732 3.732 9.2619 7.7619 9.7619 9.2619 8.2619 2.866 2.866 2 2 9.2619 9.7619 10.7619 9.2619 11.2619 11.2619 9.7619 10.7619 5.9519 6.4519 8.3445 7.6542 6.8695 6.1793 9.5719 7.1419 8.0719 8.0719 7.9519 2.866 2.866 1.4631 1.4631 8.7869 8.7869 11.0719 8.6419 11.7988 11.5719 10.7249 11.8819 9.4519 11.0719 4.0004 -1.1345 0.5976 2.3296 2.3909 4.0617 3.1956 2.3296 4.0617 3.1956 1.4636 3.6956 2.6956 1.4636 0.5976 0.5976 -0.2685 -0.2685 4.1956 2.1956 3.6956 2.6956 -2.0005 -2.8665 -2.8665 -3.7326 1.4636 -3.7326 -4.5986 -4.5986 2.6587 1.7927 2.5417 2.9402 4.6722 4.2737 2.0005 0.5976 4.5986 3.5247 -0.8054 4.8156 1.5756 4.0056 2.3856 -1.602 -2.399 -2.3296 -3.7326 1.1536 2.0005 1.7736 -3.7326 -5.1355 -5.1355 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 11 11 12 12 13 14 15 16 17 19 20 21 24 24 25 26 28 29 10 12 10 13 9 14 15 13 19 20 16 18 17 18 21 22 22 25 26 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 505 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 2 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 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04100000000C2CE1DE0632C7B2C81408A4032462440083F8A0612A384898BC3EEC980D66A2E4F19B96382AE4D011EAE807B0D0320E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-N-[(4-benzyloxy-3-methoxy-phenyl)methyl]ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-<I>N</I>-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxy-phenyl)methyl]ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-1-(1,3-benzothiazol-2-yl)ethyl]-(4-benzoxy-3-methoxy-benzyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O2S/c1-28-22-13-18(11-12-21(22)29-16-17-7-3-2-4-8-17)15-26-20(14-25)24-27-19-9-5-6-10-23(19)30-24/h2-13,20,26H,14-16,25H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XGQIRNXSLVVTBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.16674822 30 1 0 1 0 0 0 0 1 -1