(2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide

C25H25FN4O5S — CID 143180774

About (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide

(2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide (PubChem CID 143180774) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide
• PubChem CID: 143180774
• Molecular Formula: C25H25FN4O5S
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide
• SMILES: O=C(CCCCC[C@H](NC(=O)C(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1)NO
• InChI: InChI=1S/C25H25FN4O5S/c26-18-13-11-17(12-14-18)22(32)24(34)27-19(9-5-2-6-10-21(31)30-35)23(33)29-25-28-20(15-36-25)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,19,35H,2,5-6,9-10H2,(H,27,34)(H,30,31)(H,28,29,33)/t19-/m0/s1
• InChIKey: NVKPXAGFMSUWGZ-IBGZPJMESA-N
• XLogP: 3.71
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide?

The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide (CID 143180774) is (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide.

What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide?

The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide is O=C(CCCCC[C@H](NC(=O)C(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1)NO.

What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide?

The InChIKey is NVKPXAGFMSUWGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25FN4O5S/c26-18-13-11-17(12-14-18)22(32)24(34)27-19(9-5-2-6-10-21(31)30-35)23(33)29-25-28-20(15-36-25)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,19,35H,2,5-6,9-10H2,(H,27,34)(H,30,31)(H,28,29,33)/t19-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide?

(2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide has a molecular weight of 512.56 g/mol, XLogP of 3.71, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-N'-hydroxy-N-(4-phenyl-1,3-thiazol-2-yl)octanediamide is sourced from PubChem (CID 143180774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).