68352973 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 16 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 11 16 7 9 5 30 31 11 17 6 7 22 8 23 24 25 26 27 28 29 12 13 11 14 15 14 32 15 33 34 35 17 18 19 20 36 21 37 21 38 39 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 5 3 6 7 22 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 4.6783 9.2619 11.2619 4.6783 10.7619 11.2619 9.7619 12.2619 8.2619 6.2619 5.2619 7.7619 7.7619 6.7619 6.7619 3.732 3.732 2.866 2.866 2 2 11.3819 11.3695 10.6793 9.1793 9.8695 12.2619 12.8819 12.2619 11.8819 10.9519 8.0719 8.0719 6.4519 6.4519 2.866 2.866 1.4631 1.4631 1.4392 0.6345 -1.0976 -0.1702 -0.2315 0.6345 -0.2315 0.6345 0.6345 0.6345 0.6345 1.5005 -0.2315 1.5005 -0.2315 1.1345 0.1345 1.6345 -0.3655 1.1345 0.1345 -0.2315 1.2451 0.8465 -0.4436 -0.8421 0.0145 0.6345 1.2545 -1.0976 -1.6345 2.0375 -0.7685 2.0375 -0.7685 2.2545 -0.9855 1.4445 -0.1755 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 9 9 10 10 12 13 16 16 17 18 19 20 11 16 11 17 3 12 13 14 15 14 15 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 320 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200040000000000000000000000000016000000030600000000000005801F400001E04100000000C2CE1DE0632C7B2481408A4032462440083F8A0612A384898BC366C980E26A2E4B19B873828E4D011E8E80790D0020E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,3-benzothiazol-2-yl)phenoxy]-2-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]propylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2OS/c1-2-13(18)11-20-14-9-7-12(8-10-14)17-19-15-5-3-4-6-16(15)21-17/h3-10,13H,2,11,18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTLSDSUNDJCOBJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.11398438 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(COC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(COC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.11398438 21 1 0 1 0 0 0 0 1 -1