65059891 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 14 16 15 37 15 7 10 11 14 17 7 8 12 22 23 24 9 25 26 10 27 28 29 30 13 14 31 15 32 33 34 35 36 17 18 19 20 38 21 39 21 40 41 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 6 7 8 12 22 3 1 11 4 13 14 31 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 40 41 4.6783 6.2619 7.7619 6.7619 4.6783 6.7619 6.2619 7.7619 8.2619 7.7619 6.2619 6.2619 6.7619 5.2619 6.7619 3.732 3.732 2.866 2.866 2 2 6.1419 5.7869 5.7869 7.6542 8.3445 8.7368 8.7368 8.3445 7.6542 6.8819 5.7869 5.7869 7.2988 7.0719 6.2249 6.5719 2.866 2.866 1.4631 1.4631 3.1713 -2.8296 -1.9636 1.5005 1.5618 -0.2315 0.6345 -0.2315 0.6345 1.5005 2.3665 -1.0976 3.2326 2.3665 -1.9636 2.8665 1.8665 3.3665 1.3665 2.8665 1.8665 -0.2315 1.033 0.236 -0.8421 -0.4436 0.236 1.033 1.7126 2.1111 2.3665 -0.699 -1.4961 2.9226 3.7695 3.5426 -3.3665 3.9865 0.7465 3.1765 1.5565 8 8 8 8 3 3 8 8 8 8 8 8 1 1 5 5 6 11 16 16 17 18 19 20 14 16 14 17 12 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C400000000000005801F000001E04000800000D28C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C807BC48000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidin-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidin-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidin-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c1-11(16-17-13-6-2-3-7-14(13)21-16)18-8-4-5-12(10-18)9-15(19)20/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPPVTANQBCWEHC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCCC(C3)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCCC(C3)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 21 2 0 2 0 0 0 0 1 -1