About 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 90326740) has the molecular formula C28H29N5O5S2
and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea.
Molecular Properties
| Compound Name | 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea |
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| PubChem CID | 90326740 |
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| Molecular Formula | C28H29N5O5S2 |
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| Molecular Weight | 579.70 g/mol |
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| Exact Mass | 579.16 |
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| IUPAC Name | 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea |
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| SMILES | CS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(CCN4CCOCC4)nc3-c3ccncc3)c2)cc1 |
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| InChI | InChI=1S/C28H29N5O5S2/c1-40(36,37)24-7-5-22(6-8-24)30-28(34)33(35)23-4-2-3-21(19-23)27-26(20-9-12-29-13-10-20)31-25(39-27)11-14-32-15-17-38-18-16-32/h2-10,12-13,19,35H,11,14-18H2,1H3,(H,30,34) |
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| InChIKey | WZHVWJKHZPXYGQ-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 124.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.70 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The IUPAC name of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (CID 90326740) is 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The canonical SMILES for 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is CS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(CCN4CCOCC4)nc3-c3ccncc3)c2)cc1.
What is the InChIKey of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
The InChIKey is WZHVWJKHZPXYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2/c1-40(36,37)24-7-5-22(6-8-24)30-28(34)33(35)23-4-2-3-21(19-23)27-26(20-9-12-29-13-10-20)31-25(39-27)11-14-32-15-17-38-18-16-32/h2-10,12-13,19,35H,11,14-18H2,1H3,(H,30,34).
What are the key properties of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?
1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 579.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-[2-(2-morpholin-4-ylethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 90326740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).