About 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (PubChem CID 90326739) has the molecular formula C26H25N5O5S2
and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea.
Molecular Properties
| Compound Name | 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea |
|---|
| PubChem CID | 90326739 |
|---|
| Molecular Formula | C26H25N5O5S2 |
|---|
| Molecular Weight | 551.65 g/mol |
|---|
| Exact Mass | 551.13 |
|---|
| IUPAC Name | 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea |
|---|
| SMILES | CS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1 |
|---|
| InChI | InChI=1S/C26H25N5O5S2/c1-38(34,35)22-7-5-20(6-8-22)28-25(32)31(33)21-4-2-3-19(17-21)24-23(18-9-11-27-12-10-18)29-26(37-24)30-13-15-36-16-14-30/h2-12,17,33H,13-16H2,1H3,(H,28,32) |
|---|
| InChIKey | DYFUAPTZDVCLDA-UHFFFAOYSA-N |
|---|
| XLogP | 4.54 |
|---|
| TPSA | 124.96 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.65 |
| LogP ≤ 5 | 4.54 |
| 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'} |
|---|
Analyze 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The IUPAC name of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea (CID 90326739) is 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-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-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is CS(=O)(=O)c1ccc(NC(=O)N(O)c2cccc(-c3sc(N4CCOCC4)nc3-c3ccncc3)c2)cc1.
What is the InChIKey of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
The InChIKey is DYFUAPTZDVCLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S2/c1-38(34,35)22-7-5-20(6-8-22)28-25(32)31(33)21-4-2-3-19(17-21)24-23(18-9-11-27-12-10-18)29-26(37-24)30-13-15-36-16-14-30/h2-12,17,33H,13-16H2,1H3,(H,28,32).
What are the key properties of 1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea?
1-hydroxy-3-(4-methylsulfonylphenyl)-1-[3-(2-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea has a molecular weight of 551.65 g/mol, XLogP of 4.54, 6 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-morpholin-4-yl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea is sourced from PubChem (CID 90326739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).