68353022 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 15 15 16 17 17 18 19 19 20 20 21 21 22 23 23 23 14 17 6 10 13 23 7 33 34 14 18 7 8 24 9 25 26 27 28 29 30 31 12 13 12 14 15 32 16 16 35 36 18 19 20 21 37 22 38 22 39 40 41 42 43 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 2 8 7 24 2 1 7 4 6 9 25 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 4.6783 8.2619 9.2619 7.7619 4.6783 7.7619 8.2619 6.7619 9.2619 7.7619 6.2619 6.7619 8.2619 5.2619 6.7619 7.7619 3.732 3.732 2.866 2.866 2 2 9.7619 7.4519 8.5719 6.7619 6.1419 6.7619 9.2619 9.8819 9.2619 6.4519 8.0719 7.1419 6.4519 8.0719 2.866 2.866 1.4631 1.4631 9.2249 10.0719 10.2988 -1.1288 -0.2015 -1.9335 2.3966 -2.7383 0.6645 1.5306 0.6645 1.5306 -1.0675 -1.9335 -1.0675 -1.9335 -1.9335 -2.7996 -2.7996 -1.4335 -2.4335 -0.9335 -2.9335 -1.4335 -2.4335 -2.7996 0.1276 2.0675 1.2845 0.6645 0.0445 0.9106 1.5306 2.1506 -0.5306 2.9335 2.3966 -3.3365 -3.3365 -0.3135 -3.5535 -1.1235 -2.7435 -3.1096 -3.3365 -2.4896 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 10 10 11 11 13 15 17 17 18 19 20 21 14 17 14 18 2 4 12 13 12 15 16 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04100000000C3CE1DE0632C7B2481408A4032462440083F8A0612A384898BC36EC980F26A2E4B19B87382AE4D011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-2-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S)-3-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]-1-methyl-propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20N2O2S/c1-11(19)12(2)22-16-10-13(8-9-15(16)21-3)18-20-14-6-4-5-7-17(14)23-18/h4-12H,19H2,1-3H3/t11-,12+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OITAIVTTXVIMRN-NEPJUHHUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C)OC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@H](C)OC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.12454906 23 2 2 0 0 0 0 0 1 -1