General Information of the Compound
| Compound ID |
CP0040633
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| Compound Name |
methyl 5-(7-phenylheptanoyl)-1,3,4-thiadiazole-2-carboxylate
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| Structure |
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| Formula |
C17H20N2O3S
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| Molecular Weight |
332.425
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| Canonical SMILES |
COC(=O)c1nnc(s1)C(=O)CCCCCCc1ccccc1
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| InChI |
InChI=1S/C17H20N2O3S/c1-22-17(21)16-19-18-15(23-16)14(20)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3
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| InChIKey |
IUTALICWYAFAFI-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound