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87 88 89 90 91 31 32 31 33 92 34 93 34 94 35 36 95 37 96 39 40 41 42 97 43 98 43 99 100 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 9 17 44 3 1 8 5 10 18 45 3 1 35 34 95 36 96 37 2 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 4.6783 9.7619 9.7619 13.7619 13.7619 4.6783 12.7619 12.7619 12.2619 12.2619 14.2619 14.2619 14.2619 14.2619 11.2619 11.2619 12.2619 12.2619 15.2619 15.2619 15.2619 15.2619 10.7619 10.7619 15.7619 15.7619 15.7619 15.7619 9.2619 9.2619 9.7619 8.2619 8.2619 7.7619 6.7619 6.2619 5.2619 3.732 3.732 2.866 2.866 2 2 13.0719 13.0719 12.8445 12.1542 12.1542 12.8445 13.6793 14.3695 14.3695 13.6793 14.3695 13.6793 13.6793 14.3695 10.6793 11.3695 11.3695 10.6793 11.7249 11.9519 12.7988 12.7988 11.9519 11.7249 15.8445 15.1542 15.1542 15.8445 15.1542 15.8445 15.8445 15.1542 11.3445 10.6542 10.6542 11.3445 15.2249 16.0719 16.2988 16.2988 16.0719 15.2249 16.2988 16.0719 15.2249 15.2249 16.0719 16.2988 10.3819 7.9519 7.9519 6.4519 6.5719 2.866 2.866 1.4631 1.4631 1.6708 -1.732 1.732 -3.4641 3.4641 0.0613 -3.4641 3.4641 -2.5981 2.5981 -4.3301 -2.5981 4.3301 2.5981 -2.5981 2.5981 -4.3301 4.3301 -4.3301 -2.5981 4.3301 2.5981 -1.732 1.732 -5.1962 -1.732 5.1962 1.732 -0.866 0.866 0 -0.866 0.866 0 0 0.866 0.866 1.366 0.366 1.866 -0.134 1.366 0.366 -2.9272 2.9272 -2.386 -1.9875 1.9875 2.386 -4.5422 -4.9407 -1.9875 -2.386 4.9407 4.5422 2.386 1.9875 -2.8101 -3.2087 3.2087 2.8101 -4.0201 -4.8671 -4.6401 4.6401 4.8671 4.0201 -4.1181 -3.7196 -3.2087 -2.8101 3.7196 4.1181 2.8101 3.2087 -1.52 -1.1215 1.1215 1.52 -5.5062 -5.7331 -4.8862 -2.042 -1.1951 -1.422 4.8862 5.7331 5.5062 1.422 1.1951 2.042 0 -1.403 1.403 -0.5369 1.403 2.486 -0.754 1.676 0.056 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 29 29 30 30 32 33 38 38 39 40 41 42 37 38 37 39 17 18 31 32 31 33 34 34 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 689 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F300040000000000000000000000000016000000030600000000000005801F400001E04000000000C2CE1DE0632C7B3081408A4032462440083F8A0612A3848983C3E6C980C27A2E4B19B863828E5C015E8E807B0E01C0E00000108000001000000021000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-5-[4-(dipropylamino)pentoxy]phenoxy]-N,N-dipropyl-pentan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropylamino)pentoxy]phenoxy]-N,N-dipropyl-2-pentanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropylamino)pentoxy]phenoxy]-<I>N</I>,<I>N</I>-dipropylpentan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropylamino)pentoxy]phenoxy]-N,N-dipropylpentan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropylamino)pentoxy]phenoxy]-N,N-dipropyl-pentan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-5-[4-(dipropylamino)pentoxy]phenoxy]-1-methyl-butyl]-dipropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H57N3O2S/c1-7-21-39(22-8-2)30(5)15-13-25-41-33-27-32(19-20-37-38-35-17-11-12-18-36(35)43-37)28-34(29-33)42-26-14-16-31(6)40(23-9-3)24-10-4/h11-12,17-20,27-31H,7-10,13-16,21-26H2,1-6H3/b20-19+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RVNYAHQVMSVFSS-FMQUCBEESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 10.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.41714924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H57N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCC)C(C)CCCOC1=CC(=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCCCC(C)N(CCC)CCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CCC)C(C)CCCOC1=CC(=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCCCC(C)N(CCC)CCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.41714924 43 2 0 2 1 1 0 0 1 -1