60603881 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 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 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 11 11 12 12 12 13 15 15 15 16 16 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 14 17 13 21 24 23 25 8 9 12 10 11 13 14 16 10 26 27 11 28 29 30 31 32 33 14 34 35 15 36 37 38 17 18 39 19 20 21 40 22 41 23 23 42 43 44 45 46 47 48 1 1 2 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 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 5.0981 6.1318 2.866 4.5981 3.917 4.7305 3.7891 4.9116 3.3292 5.3183 3.736 3.5103 5.1372 4.0981 4.5494 4.5981 5.4071 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 4.8683 5.5131 2.8152 2.8986 5.8323 5.749 3.7792 3.1344 2.9963 3.0796 5.051 4.185 4.0479 5.9967 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.3833 4.951 -4.1555 -5.1555 2.1059 3.933 -0.5677 2.2104 2.9149 3.1239 3.8284 1.1923 4.8465 0.3833 5.6555 -1.1555 -0.5677 -2.1555 -2.6555 -2.6555 -3.6555 -3.6555 -4.1555 -3.6555 -5.6555 1.5919 2.0604 3.2616 2.4689 2.7772 3.5699 4.4469 3.9784 1.539 0.7463 6.02 6.1571 5.2911 -0.7593 -2.3455 -2.3455 -3.9655 -3.1186 -3.3455 -4.1925 -6.1925 -5.9655 -5.1186 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 16 18 18 19 20 21 22 14 17 14 16 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 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 0 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 00000371E07B30004000000000000000000000000001600000003C400000000000000001C000001E04000000000C0CC5DE06B28793081408AC032572540082F8A0612A380888343EAC980D66A2A4B11B94302A64C611AAA807B0D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]piperazin-1-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]-1-piperazinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]piperazino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23N3O3S/c1-13(22)21-8-6-20(7-9-21)11-18-19-15(12-25-18)14-4-5-16(23-2)17(10-14)24-3/h4-5,10,12H,6-9,11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GDUFURINIUKTNR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCN(CC1)CC2=NC(=CS2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CCN(CC1)CC2=NC(=CS2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14601278 25 0 0 0 0 0 0 0 1 -1