60621768 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 60 61 62 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 25 25 25 27 27 28 29 30 30 31 32 33 33 26 31 27 33 28 33 22 10 12 13 21 22 54 24 26 9 10 14 34 11 35 36 37 38 12 39 40 41 42 15 43 44 45 46 47 16 17 18 48 19 49 20 50 20 51 21 52 53 23 24 55 56 31 26 29 30 28 29 32 57 32 58 59 60 61 62 1 1 1 1 1 1 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 8 9 10 14 34 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 60 61 62 9.5822 14.04 14.04 7.424 3.989 7.605 10.3912 2.5878 2 3.5823 2.4067 3.4013 4.9836 2.181 5.3903 4.8025 6.3848 5.2092 6.7916 6.2038 6.6105 8.0118 9.0063 9.413 11.3617 10.4957 13.0938 13.0938 12.2278 11.3617 8.913 12.2278 14.6236 1.9712 1.5693 1.486 4.1839 3.5391 1.8052 2.45 3.2304 3.9585 5.5851 4.9403 2.7474 1.9289 1.6146 4.1859 6.7492 4.8448 7.4082 6.0089 6.6538 7.9695 9.6079 8.963 12.2278 10.8248 8.2964 12.2278 15.0845 15.0845 -3.8712 -3.6597 -5.2692 -2.053 3.5328 -0.3304 -2.4699 4.5509 3.7419 4.4464 2.8284 2.7238 3.4283 5.4645 2.5148 1.7058 2.4102 0.7922 1.4967 0.6877 -0.2259 -1.2439 -1.3485 -2.262 -3.9645 -3.4645 -3.9645 -4.9645 -3.4645 -4.9645 -3.128 -5.4645 -4.4645 4.6157 4.1879 3.3952 4.5964 5.0649 2.6784 2.2099 2.1278 2.452 3.5783 4.0468 5.7166 6.0308 5.2123 1.7706 2.9118 0.2906 1.4319 -0.3759 -0.8444 0.1712 -1.1985 -0.73 -2.8445 -5.2745 -3.1929 -6.0845 -4.8792 -4.0497 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 15 15 16 17 18 19 24 25 25 27 27 28 30 26 31 24 26 14 16 17 18 19 20 20 31 29 30 28 29 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 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 00000371E07B30004000000000000000000000000001624000003C608000000000004801D000001E04100000000D0CC5DE07B28F93C81408AC032572540082F8A0612A380888B53EAC981D26BAA4F51BA4302A64D611AEA807B0D0120E6000010000004000C000020000008000000000000000 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-[[4-[(3-methyl-1-piperidyl)methyl]phenyl]methyl]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-[[4-[(3-methyl-1-piperidinyl)methyl]phenyl]methyl]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>-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]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-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]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-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]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-[4-[(3-methylpiperidino)methyl]benzyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H29N3O3S/c1-18-3-2-10-29(14-18)15-20-6-4-19(5-7-20)13-27-25(30)12-22-16-33-26(28-22)21-8-9-23-24(11-21)32-17-31-23/h4-9,11,16,18H,2-3,10,12-15,17H2,1H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRHKHKLDVGJUKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.19296297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H29N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CC3=CSC(=N3)C4=CC5=C(C=C4)OCO5 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 2021.05.07 463.19296297 33 1 0 1 0 0 0 0 1 -1