31899713 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 16 8 8 8 8 8 8 7 7 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 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 17 20 15 40 16 21 24 23 25 21 23 12 14 16 16 17 39 11 12 15 28 13 29 30 31 32 14 33 34 35 36 37 38 18 19 21 20 22 23 41 42 43 26 44 45 27 46 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 15 12 28 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 4.8556 3.0665 3.9326 8.1678 3.5823 7.6326 4.9836 4.7986 5.6646 3.9326 4.7986 3.9326 5.6646 5.6646 3.0665 4.7986 5.6646 6.4736 6.1646 5.1646 7.4247 6.7524 4.5768 9.1189 2.9945 9.862 2 3.3956 5.1971 4.4001 3.322 3.7205 6.2752 5.8767 5.8767 6.2752 2.456 2.8545 6.2016 2.5296 6.2508 7.1168 7.254 9.6075 8.8278 2.8236 3.5518 9.4472 10.3228 10.2769 2.0648 1.3834 1.9352 -1.8621 4.2257 -0.2743 -2.2222 -3.5176 -0.5749 -4.5357 1.2257 -0.2743 2.7257 3.2257 1.7257 2.7257 1.7257 3.2257 0.2257 -1.2743 -1.8621 -2.8131 -2.8131 -1.5531 -3.6222 -3.6222 -1.9132 -4.3266 -2.5823 -4.2221 2.4157 3.7006 3.7006 1.8334 1.1431 2.618 3.3083 1.1431 1.8334 3.3334 2.6431 0.0357 4.5357 -3.9866 -4.1238 -3.2577 -1.5315 -1.3658 -4.9226 -4.5984 -3.0431 -2.9972 -2.1216 -3.6055 -4.1573 -4.8387 8 8 6 8 8 8 1 1 10 17 18 19 17 20 15 18 19 20 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 546 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000002C0000000000000000018000001E04100800000D00E1D806038983C006088C0200D05800830080650819008811084CC888363AE0B4998651886EC603E8E96698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[(3R)-3-(hydroxymethyl)-1-piperidinyl]-oxomethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[[(3<I>R</I>)-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl 5-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]carbonylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-5-[[(3R)-3-methylolpiperidine-1-carbonyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26N2O6S/c1-4-25-16(22)13-11(3)14(17(23)26-5-2)27-15(13)19-18(24)20-8-6-7-12(9-20)10-21/h12,21H,4-10H2,1-3H3,(H,19,24)/t12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNHLQMODGOEBOH-GFCCVEGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.15115773 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N2CCCC(C2)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N2CCC[C@H](C2)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.15115773 27 1 1 0 0 0 0 0 1 -1