16809323 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 16 8 8 8 8 7 7 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 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 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 22 24 26 26 26 28 28 29 30 30 31 31 32 32 33 34 34 34 24 25 16 23 26 27 29 34 11 12 15 13 14 16 20 25 25 27 50 27 28 54 13 35 36 14 37 38 39 40 41 42 18 19 17 20 43 44 21 45 22 46 24 23 47 23 48 49 51 52 53 29 30 31 32 55 33 56 33 57 58 59 60 61 1 1 2 1 1 2 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 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 53 54 55 56 57 58 59 60 61 3.232 2 2.866 3.4186 6.1765 2.866 2.866 4.5411 4.8198 5.0009 3.732 2 3.732 2 2.866 2.866 3.732 2 3.732 3.732 2 3.732 2.866 2.923 4.232 2 4.4131 4.5942 5.1819 3.5996 4.7752 3.1929 3.7807 6.7642 3.9441 4.3426 1.3894 1.788 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.4631 4.269 1.4631 4.269 2.3334 5.4364 1.69 1.4631 2.31 5.6175 3.2352 5.1396 2.5763 3.5285 7.2658 7.1287 6.2626 2.6333 0.0945 -7.4055 4.4604 6.7829 -3.4055 -1.4055 1.6823 3.4423 5.1649 -2.9055 -2.9055 -1.9055 -1.9055 -4.4055 -0.4055 0.0945 -4.9055 -4.9055 1.0945 -5.9055 -5.9055 -6.4055 1.6823 2.6333 -7.9055 4.3559 6.0784 6.8874 6.183 7.801 7.0965 7.9055 7.5919 -3.4881 -2.7979 -2.7979 -3.4881 -2.0132 -1.3229 -1.3229 -2.0132 -0.4881 0.2021 -4.5955 -4.5955 -6.2155 -6.2155 1.4907 3.3775 -7.3686 -8.2155 -8.4425 5.1001 5.6814 8.3026 7.1613 8.4719 7.2275 8.0935 7.9564 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 15 15 18 19 20 21 22 28 28 29 30 31 32 24 25 20 25 18 19 21 22 24 23 23 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8004000000000000000000000000001600000003C608000000000000001D000001E0410000000080CC5D606B3D793C81408AC012572740082F8A9612A390988153F6C888E663AE4F59B9530286CD713D8E827B040000000400000000010000080000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]thiazol-2-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]-2-thiazolyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[2-keto-2-[4-(4-methoxyphenyl)piperazino]ethyl]thiazol-2-yl]-3-(2-methoxyphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27N5O4S/c1-32-19-9-7-18(8-10-19)28-11-13-29(14-12-28)22(30)15-17-16-34-24(25-17)27-23(31)26-20-5-3-4-6-21(20)33-2/h3-10,16H,11-15H2,1-2H3,(H2,25,26,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CWLOYLAAKJOSCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.17837553 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27N5O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC3=CSC(=N3)NC(=O)NC4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC3=CSC(=N3)NC(=O)NC4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.17837553 34 0 0 0 0 0 0 0 1 -1