N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide

C25H32N4O2S — CID 90825786

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
• PubChem CID: 90825786
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: N'-hydroxy-3-[[4-(2-methyl-5-propan-2-yl-1,3-thiazol-4-yl)phenoxy]-pentylamino]benzenecarboximidamide
• SMILES: CCCCCN(Oc1ccc(-c2nc(C)sc2C(C)C)cc1)c1cccc(C(N)=NO)c1
• 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)
• InChIKey: ZFJQTRVDODWXHN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 83.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).