60614081 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 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 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 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 25 27 27 27 28 28 28 14 18 16 24 27 26 28 11 12 13 14 17 16 19 42 9 10 14 29 11 30 31 12 32 33 34 35 36 37 15 16 38 39 40 41 18 20 43 21 44 45 46 47 48 22 23 24 49 25 50 26 26 51 52 53 54 55 56 57 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 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 13 5 15 16 38 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 11.5738 8.0622 4.5981 2.866 8.0622 10.7648 6.3301 9.7942 8.9282 9.7942 8.0622 8.9282 7.1962 10.6603 6.3301 7.1962 11.7429 12.2429 6.3301 12.1497 5.4641 5.4641 4.5981 4.5981 3.732 3.732 5.4641 2 9.7942 8.5297 9.3267 10.4048 10.0063 7.4516 7.8501 9.3267 8.5297 7.1962 6.0201 5.7932 6.6401 5.7932 12.8595 6.9407 6.5422 11.5833 12.4018 12.7161 6.001 4.5981 3.1951 5.7741 6.001 5.1541 1.69 1.4631 2.31 -2.5353 0.558 4.558 3.558 -1.442 -3.9365 0.558 -2.442 -2.942 -1.442 -2.442 -0.942 -0.942 -2.942 -1.442 0.058 -4.1444 -3.2784 1.558 -5.058 2.058 3.058 1.558 3.558 2.058 3.058 5.058 3.058 -3.062 -3.417 -3.417 -1.5497 -0.8594 -2.3344 -3.0246 -0.4671 -0.4671 -1.562 -0.9051 -1.752 -1.979 0.248 -3.2136 1.4503 2.1406 -5.3102 -5.6244 -4.8058 3.368 0.938 1.748 4.521 5.368 5.5949 3.5949 2.748 2.521 8 8 8 8 3 8 8 8 8 8 8 8 1 1 6 6 13 17 21 21 22 23 24 25 14 18 14 17 15 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 501 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 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001E04100000000D2CC5DE06B28793C81408AC032572540082F8A0612A38088895BEAC880D6622A4B13B94302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methylthiazol-2-yl)-1-piperidyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-2-thiazolyl)-1-piperidinyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-methylthiazol-2-yl)piperidino]-N-veratryl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O3S/c1-14-13-28-21(23-14)17-7-9-24(10-8-17)15(2)20(25)22-12-16-5-6-18(26-3)19(11-16)27-4/h5-6,11,13,15,17H,7-10,12H2,1-4H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OBKXHDVPQQOJIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19296297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H29N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=N1)C2CCN(CC2)C(C)C(=O)NCC3=CC(=C(C=C3)OC)OC 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 2021.05.07 403.19296297 28 1 0 1 0 0 0 0 1 -1