About (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
(2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (PubChem CID 170555410) has the molecular formula C27H24N6O5S2
and a molecular weight of 576.66 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.
Molecular Properties
| Compound Name | (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide |
|---|
| PubChem CID | 170555410 |
|---|
| Molecular Formula | C27H24N6O5S2 |
|---|
| Molecular Weight | 576.66 g/mol |
|---|
| Exact Mass | 576.12 |
|---|
| IUPAC Name | (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide |
|---|
| SMILES | O=C(NO)[C@H](Cc1ccc(Oc2ccccc2)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1 |
|---|
| InChI | InChI=1S/C27H24N6O5S2/c34-27(31-35)24(16-19-9-11-22(12-10-19)38-21-6-2-1-3-7-21)33-18-20(30-32-33)17-29-40(36,37)26-14-13-25(39-26)23-8-4-5-15-28-23/h1-15,18,24,29,35H,16-17H2,(H,31,34)/t24-/m0/s1 |
|---|
| InChIKey | XAZJLAPNVJOSFR-DEOSSOPVSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 148.33 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 576.66 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide 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 (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The IUPAC name of (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (CID 170555410) is (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is O=C(NO)[C@H](Cc1ccc(Oc2ccccc2)cc1)n1cc(CNS(=O)(=O)c2ccc(-c3ccccn3)s2)nn1.
What is the InChIKey of (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The InChIKey is XAZJLAPNVJOSFR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24N6O5S2/c34-27(31-35)24(16-19-9-11-22(12-10-19)38-21-6-2-1-3-7-21)33-18-20(30-32-33)17-29-40(36,37)26-14-13-25(39-26)23-8-4-5-15-28-23/h1-15,18,24,29,35H,16-17H2,(H,31,34)/t24-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
(2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide has a molecular weight of 576.66 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-(4-phenoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is sourced from PubChem (CID 170555410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).