53488284 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 16 16 8 8 8 8 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 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 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 22 22 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 34 34 34 3 4 9 18 24 27 17 21 25 23 25 33 34 12 14 17 24 44 24 26 13 17 35 15 36 37 16 38 39 16 40 41 42 43 19 20 21 45 22 46 23 23 47 48 49 27 28 50 29 30 31 51 32 52 33 53 33 54 55 56 57 2 2 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 12 9 17 13 35 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 4.5981 5.5686 4.0981 5.0981 5.4641 8.1424 8.1424 11.0249 3.732 4.5981 6.3776 3.732 2.866 2.866 2 2 4.5981 5.4641 6.3301 5.4641 7.1962 6.3301 7.1962 5.4641 8.726 7.0468 6.5468 8.0413 8.6291 8.448 9.6236 9.4426 10.0303 11.6127 4.269 3.2646 2.4675 2.4675 3.2646 1.788 1.3894 1.3894 1.788 4.0611 6.3301 4.9272 6.3301 9.1868 9.1868 6.799 8.3769 8.0836 9.988 9.6947 12.1142 11.9771 11.1111 -1.3512 3.1433 -2.2172 -0.4852 0.1488 -1.5465 -3.1559 2.0671 -0.8512 1.6488 1.742 0.1488 0.6488 -1.3512 0.1488 -0.8512 0.6488 -1.8512 -1.3512 -2.8512 -1.8512 -3.3512 -2.8512 2.1488 -2.3512 2.4852 3.3512 2.3807 3.1897 1.4671 3.0852 1.3626 2.1716 2.8761 -0.1612 1.1237 1.1237 -1.8262 -1.8262 0.7314 0.0411 -0.7436 -1.4338 1.9588 -0.7312 -3.1612 -3.9712 -2.7659 -1.9365 3.9176 3.7561 0.9655 3.5867 0.7962 2.5117 3.3777 3.2405 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 18 18 19 20 21 22 26 28 28 29 30 31 32 24 27 24 26 17 19 20 21 22 23 23 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 816 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001624000003C608000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9612A3909883DBEAC989D66B2A4B93BB4302A6CD1138EA82798D8830E20800004000040004100000800008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-1-(1,3-benzodioxol-5-ylsulfonyl)-<I>N</I>-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-1-(1,3-benzodioxol-5-ylsulfonyl)-N-[4-(4-methoxyphenyl)thiazol-2-yl]pipecolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23N3O6S2/c1-30-16-7-5-15(6-8-16)18-13-33-23(24-18)25-22(27)19-4-2-3-11-26(19)34(28,29)17-9-10-20-21(12-17)32-14-31-20/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,24,25,27)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBBOQJMMLCGLIJ-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.10282781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)[C@H]3CCCCN3S(=O)(=O)C4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.10282781 34 1 1 0 0 0 0 0 1 -1