67893447 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 56 16 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 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 21 21 22 23 23 24 24 25 25 26 20 21 4 5 10 20 22 6 27 28 7 29 30 8 31 32 9 33 34 11 35 36 12 37 38 13 14 15 39 40 16 41 42 18 43 19 44 45 46 47 48 49 50 18 19 20 51 52 22 23 24 25 53 26 54 26 55 56 1 1 1 1 1 2 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 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 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 55 56 4.6783 9.2619 4.6783 9.7619 9.7619 10.7619 10.7619 11.2619 11.2619 8.2619 12.2619 12.2619 7.7619 7.7619 12.7619 12.7619 6.2619 6.7619 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 9.1793 9.8695 9.8695 9.1793 11.3445 10.6542 10.6542 11.3445 10.6793 11.3695 11.3695 10.6793 12.8445 12.1542 12.1542 12.8445 8.0719 8.0719 12.2249 13.0719 13.2988 13.2988 13.0719 12.2249 6.4519 6.4519 2.866 2.866 1.4631 1.4631 0.8047 0 -0.8047 -0.866 0.866 -0.866 0.866 -1.732 1.732 0 -1.732 1.732 0.866 -0.866 -2.5981 2.5981 0 0.866 -0.866 0 0.5 -0.5 1 -1 0.5 -0.5 -1.0781 -1.4766 1.4766 1.0781 -0.654 -0.2554 0.2554 0.654 -1.9441 -2.3426 2.3426 1.9441 -1.52 -1.1215 1.1215 1.52 1.403 -1.403 -2.9081 -3.135 -2.2881 2.2881 3.135 2.9081 1.403 -1.403 1.62 -1.62 0.81 -0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 10 10 13 14 17 17 21 21 22 23 24 25 20 21 20 22 13 14 18 19 18 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B000040000000000000000000000000016000000030600000000000005801F400001C04000000000C08C15E0432C1B3081008A4032462440083F0A0610A3848983C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N,N-dipentyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-<I>N</I>,<I>N</I>-dipentylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N,N-dipentylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1,3-benzothiazol-2-yl)-N,N-dipentyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diamyl-[4-(1,3-benzothiazol-2-yl)phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H30N2S/c1-3-5-9-17-25(18-10-6-4-2)20-15-13-19(14-16-20)23-24-21-11-7-8-12-22(21)26-23/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONJJHUAOSWZJRE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.21297014 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H30N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN(CCCCC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN(CCCCC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.21297014 26 0 0 0 0 0 0 0 1 -1