60622935 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 16 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 25 26 26 27 27 28 29 30 30 31 32 32 24 25 19 28 32 29 32 8 9 10 13 19 44 23 25 11 33 34 12 35 36 13 14 37 12 38 39 40 41 42 43 15 16 17 45 18 46 20 47 20 48 21 22 23 49 50 51 52 53 24 54 26 27 30 28 55 29 31 31 56 57 58 59 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 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 10 5 13 14 37 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 9.9884 7.3347 13.6372 13.6372 3.9444 5.9334 9.1794 2.9663 4.4444 4.3511 2.8617 3.7753 5.3457 3.7634 4.1701 2.7688 3.5823 2.181 6.928 2.5878 7.5158 2 8.5103 9.0103 10.093 10.959 11.825 12.691 12.691 10.959 11.825 14.2209 2.9014 2.3463 4.8593 4.946 4.7156 2.2553 2.6701 3.4653 4.2769 5.9029 5.1748 5.6813 4.7867 2.5167 3.8345 1.5644 6.9585 7.6866 2.5016 1.6356 1.4984 8.7581 11.825 10.422 11.825 14.6817 14.6817 -0.4439 0.516 -1.6337 -3.2432 -0.7112 -0.5021 -1.8452 -0.9191 -1.5772 0.2024 -1.9136 -2.3203 0.3069 1.0114 1.925 0.9069 2.734 1.7159 -0.3976 2.6294 -1.2066 3.4385 -1.102 -0.236 -1.4385 -1.9385 -1.4385 -1.9385 -2.9385 -2.9385 -3.4385 -2.4385 -0.3025 -0.9191 -2.0379 -1.2128 -0.2992 -1.7847 -2.5032 -2.8573 -2.6848 0.5787 0.9029 -1.0685 1.9898 0.3405 3.3004 1.6511 -1.4784 -1.8026 3.8029 3.94 3.074 0.3304 -0.8185 -3.2485 -4.0585 -2.8532 -2.0237 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 14 14 15 16 17 18 23 26 26 27 28 29 30 24 25 23 25 13 15 16 17 18 20 20 24 27 30 28 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000162C4800030600000000000004801D000001E04100000000C2CC5DE07B28F93C81408AC032572540082F8A0612A380888B53EAC981D66BAA4F51BB4302A64D611AEA807B0D0D20E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(p-tolyl)-2-pyrrolidin-1-yl-ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]-N-[2-(4-methylphenyl)-2-(1-pyrrolidinyl)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-<I>N</I>-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(4-methylphenyl)-2-pyrrolidin-1-yl-ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]-N-[2-(p-tolyl)-2-pyrrolidino-ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N3O3S/c1-17-4-6-18(7-5-17)21(28-10-2-3-11-28)14-26-24(29)13-20-15-32-25(27-20)19-8-9-22-23(12-19)31-16-30-22/h4-9,12,15,21H,2-3,10-11,13-14,16H2,1H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOOSDOZOSNVYNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.17731291 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)N5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(CNC(=O)CC2=CSC(=N2)C3=CC4=C(C=C3)OCO4)N5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.17731291 32 1 0 1 0 0 0 0 1 -1