68297272 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 35 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 27 27 28 29 29 30 30 31 31 31 32 32 33 19 26 27 18 20 22 31 8 9 12 10 11 13 26 28 10 34 35 11 36 37 38 39 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 54 55 56 57 21 22 23 58 24 25 26 25 59 60 28 29 30 32 61 33 62 63 64 65 33 66 67 1 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 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 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 57 58 59 60 61 62 63 64 65 66 67 6.2619 4.6783 8.2619 9.2619 7.7619 6.7619 4.6783 6.7619 8.2619 6.2619 7.7619 8.2619 6.2619 7.7619 6.7619 8.2619 6.2619 7.7619 6.7619 7.7619 6.7619 8.2619 6.2619 7.7619 6.7619 5.2619 3.732 3.732 2.866 2.866 9.7619 2 2 6.1793 6.8695 8.7368 8.7368 5.7869 5.7869 8.3445 7.6542 8.7368 8.7368 5.7869 5.7869 7.2869 7.2869 7.2368 7.2368 8.7368 8.7368 5.7869 5.7869 7.2869 7.2869 7.2368 7.2368 6.4519 8.0719 6.4519 2.866 2.866 9.2249 10.0719 10.2988 1.4631 1.4631 6.5622 -4.7575 -3.8301 -5.5622 0.5 2.232 -6.3669 0.5 1.366 1.366 2.232 -0.366 3.0981 -1.232 3.9641 -2.0981 4.8301 -2.9641 5.6962 -4.6962 -4.6962 -5.5622 -5.5622 -6.4282 -6.4282 -5.5622 -5.0622 -6.0622 -4.5622 -6.5622 -6.4282 -5.0622 -6.0622 0.2879 -0.1106 0.9675 1.7646 1.7646 0.9675 2.4441 2.8426 -0.7646 0.0325 3.4966 2.6996 -0.8335 -1.6306 3.5656 4.3626 -2.4966 -1.6996 5.2287 4.4316 -2.5656 -3.3626 5.2976 6.0947 -4.1592 -6.9651 -6.9651 -3.9422 -7.1822 -6.7382 -6.9651 -6.1182 -4.7522 -6.3722 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 20 20 21 22 23 24 27 27 28 29 30 32 26 27 26 28 21 22 23 24 25 25 28 29 30 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30004010000000000000000000000001600000003C608000000000005801F400001E04400000014C0CE1DE0632C7B3081408A4032462440083F8A0612A3848983C3EECB80D66A2E4B19B96382AE4C011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[4-(4-bromobutyl)piperazin-1-yl]butoxy]-4-methoxy-phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[4-(4-bromobutyl)-1-piperazinyl]butoxy]-4-methoxyphenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[4-(4-bromobutyl)piperazin-1-yl]butoxy]-4-methoxyphenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[4-(4-bromobutyl)piperazin-1-yl]butoxy]-4-methoxyphenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[4-(4-bromanylbutyl)piperazin-1-yl]butoxy]-4-methoxy-phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[4-[4-(4-bromobutyl)piperazino]butoxy]-4-methoxy-phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H34BrN3O2S/c1-31-23-11-10-21(26-28-22-8-2-3-9-25(22)33-26)20-24(23)32-19-7-6-14-30-17-15-29(16-18-30)13-5-4-12-27/h2-3,8-11,20H,4-7,12-19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXWGOYRMOSPULY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.15551 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H34BrN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OCCCCN4CCN(CC4)CCCCBr SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OCCCCN4CCN(CC4)CCCCBr 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 2021.05.07 531.15551 33 0 0 0 0 0 0 0 1 -1