42427916 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 16 16 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 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 26 26 27 28 29 30 30 31 32 33 33 3 4 8 17 25 32 23 26 33 28 33 11 14 23 25 50 25 27 12 16 34 13 35 36 15 37 38 15 39 40 41 42 43 44 45 18 19 20 46 21 47 22 48 22 49 23 27 29 30 28 29 32 31 51 31 52 53 56 54 55 2 2 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 11 8 16 12 34 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 4.9836 11.044 4.879 5.0881 9.3684 15.6709 15.6709 3.989 9.5494 11.2131 3.4013 2.4067 2 3.5823 2.5878 3.808 5.9781 6.5659 6.3848 7.5604 7.3794 7.9671 8.9616 12.9927 10.544 14.7247 12.1266 14.7247 13.8587 12.9927 13.8587 12.0221 16.2545 4.0179 2.45 1.8052 1.486 1.5693 3.5391 4.1839 2.0305 2.7587 4.3744 4.0602 3.2416 6.3137 6.0204 7.9248 7.6315 9.2973 13.8587 12.4557 13.8587 16.7154 16.7154 12.4829 0.5024 1.082 1.4969 -0.4921 1.834 -0.3157 -1.9251 0.3978 0.1115 -0.5271 1.2069 1.1023 0.1888 -0.5157 -0.6202 2.1204 0.6069 -0.2021 1.5204 -0.0976 1.625 0.816 0.9205 -0.6204 0.216 -0.6204 -0.1204 -1.6204 -0.1204 -1.6204 -2.1204 0.8741 -1.1204 1.2717 1.7208 1.2523 0.5355 -0.2572 -1.1342 -0.6657 -0.892 -1.2162 1.8682 2.6868 2.3726 -0.7685 2.022 -0.5992 2.1914 -0.4549 0.4996 -1.9304 -2.7404 -1.5351 -0.7057 1.289 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 11 17 17 18 19 20 21 24 24 26 26 27 28 30 25 32 25 27 16 18 19 20 21 22 22 29 30 28 29 32 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 798 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001624000003C608000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9652A3909883D3EACD89D26B2A4BD1BA4312A6CC1138EA9A7B8D8B38E30000100000040006000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-[[(2S)-2-methyl-1-piperidyl]sulfonyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-4-[[(2S)-2-methyl-1-piperidinyl]sulfonyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2<I>S</I>)-2-methylpiperidin-1-yl]sulfonylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-4-[(2S)-2-methylpiperidino]sulfonyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23N3O5S2/c1-15-4-2-3-11-26(15)33(28,29)18-8-5-16(6-9-18)22(27)25-23-24-19(13-32-23)17-7-10-20-21(12-17)31-14-30-20/h5-10,12-13,15H,2-4,11,14H2,1H3,(H,24,25,27)/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMWSESKNJMHCMJ-HNNXBMFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.10791319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23N3O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.10791319 33 1 1 0 0 0 0 0 1 -1