About N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide
N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide (PubChem CID 90825786) has the molecular formula C25H32N4O2S
and a molecular weight of 452.62 g/mol. Its IUPAC name is N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide |
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| PubChem CID | 90825786 |
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| Molecular Formula | C25H32N4O2S |
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| Molecular Weight | 452.62 g/mol |
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| Exact Mass | 452.22 |
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| IUPAC Name | N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide |
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| SMILES | CCCCCN(Oc1ccc(-c2nc(C)sc2C(C)C)cc1)c1cccc(C(N)=NO)c1 |
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| InChI | InChI=1S/C25H32N4O2S/c1-5-6-7-15-29(21-10-8-9-20(16-21)25(26)28-30)31-22-13-11-19(12-14-22)23-24(17(2)3)32-18(4)27-23/h8-14,16-17,30H,5-7,15H2,1-4H3,(H2,26,28) |
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| InChIKey | ZFJQTRVDODWXHN-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 83.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.62 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide (CID 90825786) is N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide is CCCCCN(Oc1ccc(-c2nc(C)sc2C(C)C)cc1)c1cccc(C(N)=NO)c1.
What is the InChIKey of N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide?
The InChIKey is ZFJQTRVDODWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-5-6-7-15-29(21-10-8-9-20(16-21)25(26)28-30)31-22-13-11-19(12-14-22)23-24(17(2)3)32-18(4)27-23/h8-14,16-17,30H,5-7,15H2,1-4H3,(H2,26,28).
What are the key properties of N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide?
N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide has a molecular weight of 452.62 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide is sourced from PubChem (CID 90825786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).