59989084 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 16 8 8 8 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 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 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 23 23 23 24 24 24 26 26 27 28 28 29 29 30 30 31 25 26 17 23 17 22 25 10 11 12 25 27 8 9 10 32 9 33 34 35 36 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 19 20 49 21 50 22 51 22 52 24 53 54 55 56 57 27 28 29 30 58 31 59 31 60 61 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 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 57 58 59 60 61 4.6783 6.2619 6.2619 6.2619 9.7619 4.6783 11.2619 12.1279 11.2619 10.7619 9.2619 9.2619 8.2619 8.2619 7.7619 7.7619 6.7619 8.2619 6.7619 7.7619 6.2619 6.7619 5.2619 4.7619 5.2619 3.732 3.732 2.866 2.866 2 2 11.7003 12.5264 12.5264 10.6513 11.4739 11.3445 10.6542 9.1542 9.8445 9.8445 9.1542 8.3695 7.6793 7.6793 8.3695 7.6542 8.3445 8.8819 6.4519 8.0719 5.6419 5.3695 4.6793 4.2249 4.4519 5.2988 2.866 2.866 1.4631 1.4631 4.2018 -3.5311 -1.799 3.3971 -0.933 2.5924 -1.799 -2.299 -2.799 -0.933 -1.799 -0.067 -1.799 -0.067 -2.6651 0.799 -2.6651 1.6651 0.799 2.5311 1.6651 2.5311 -3.5311 -4.3971 3.3971 3.8971 2.8971 4.3971 2.3971 3.8971 2.8971 -1.3606 -2.774 -1.8241 -2.9067 -3.3816 -0.721 -0.3224 -2.4096 -2.0111 0.1451 0.5436 -1.1885 -1.587 -0.279 -0.6776 -3.2756 -2.8771 1.6651 0.2621 3.068 1.6651 -2.9205 -3.319 -4.0871 -4.934 -4.7071 5.0171 1.7771 4.2071 2.5871 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 16 16 18 19 20 21 26 26 27 28 29 30 25 26 25 27 18 19 20 21 22 22 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000180000016000000030600000000000005801F400001E04000000000D0CE1DE0632CFB3081408AC0324F24C0083F8A0612A3848983D3E6C980C26B2E4B19B8E302864C011C8E807B4C0800E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]butyric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H30N2O3S/c1-2-29-24(28)8-5-16-27(18-20-9-10-20)17-15-19-11-13-21(14-12-19)30-25-26-22-6-3-4-7-23(22)31-25/h3-4,6-7,11-14,20H,2,5,8-10,15-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MMEFFRGZDFLOAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.19771400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H30N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CCCN(CCC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2)CC4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CCCN(CCC1=CC=C(C=C1)OC2=NC3=CC=CC=C3S2)CC4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.19771400 31 0 0 0 0 0 0 0 1 -1