60557007 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 17 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 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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 22 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 21 20 22 14 26 29 27 30 9 10 13 11 12 14 17 22 11 31 32 12 33 34 35 36 37 38 15 16 17 18 39 19 40 20 21 41 21 42 43 23 24 25 26 44 28 45 27 28 46 47 48 49 50 51 52 1 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 2 1 1 1 1 2 1 2 2 1 1 1 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 49 50 51 52 6.3574 5.4071 2.5158 2.866 4.5981 4.7305 3.917 3.7891 5.3183 3.736 4.9116 3.3292 5.1372 3.5103 6.1318 4.5494 4.0981 6.5385 4.9562 5.0981 5.9507 4.5981 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 5.8323 5.749 3.7792 3.1344 4.8683 5.5131 2.8152 2.8986 6.4962 3.9328 7.1551 4.5918 5.4625 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 6.6213 -1.5336 0.122 -5.1213 -6.1213 2.9672 1.1401 -1.5336 2.1581 2.8626 1.2446 1.9491 3.8807 0.2265 3.9852 4.6897 -0.5825 4.8988 5.6033 -0.5825 5.7078 -2.1213 -3.1213 -3.6213 -3.6213 -4.6213 -5.1213 -4.6213 -4.6213 -6.6213 1.8114 2.6041 3.4811 3.0126 0.6261 1.0946 2.2958 1.5031 3.4836 4.6249 4.9636 6.1049 -0.0809 -3.3113 -3.3113 -4.9313 -4.0844 -4.3113 -5.1583 -7.1583 -6.9313 -6.0844 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 13 13 15 16 17 18 19 23 23 24 25 26 27 20 22 17 22 15 16 18 19 20 21 21 24 25 26 28 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 570 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 00000371E07B30004400000000000000000000000001600000003C608000000000000001D000001E06000000000C0EC5DE26B2C793081408AC032572540082F8A0672F38088835BEEED80D66A2E5B3BB94302A64C611EAE887B0D0120E20004100000040004000820000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-chlorophenyl)-1-piperazinyl]-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(4-chlorophenyl)piperazino]-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22ClN3O3S/c1-28-19-8-3-15(13-20(19)29-2)21-24-18(14-30-21)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JSVDZLKMVOCALW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.1070404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22ClN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl)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 2021.05.07 443.1070404 30 0 0 0 0 0 0 0 1 -1