N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide

C24H30N4O5S2 — CID 25226546

About N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide (PubChem CID 25226546) has the molecular formula C24H30N4O5S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide.

Molecular Properties

• Compound Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide
• PubChem CID: 25226546
• Molecular Formula: C24H30N4O5S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)c3ccc(OCCCCCC(=O)NO)cc3)s2)o1
• InChI: InChI=1S/C24H30N4O5S2/c1-24(2,3)18-13-25-20(33-18)15-34-21-14-26-23(35-21)27-22(30)16-8-10-17(11-9-16)32-12-6-4-5-7-19(29)28-31/h8-11,13-14,31H,4-7,12,15H2,1-3H3,(H,28,29)(H,26,27,30)
• InChIKey: FGTFEPLZPQFOAJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide?

The IUPAC name of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide (CID 25226546) is N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide.

What is the SMILES notation for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide?

The canonical SMILES for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)c3ccc(OCCCCCC(=O)NO)cc3)s2)o1.

What is the InChIKey of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide?

The InChIKey is FGTFEPLZPQFOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S2/c1-24(2,3)18-13-25-20(33-18)15-34-21-14-26-23(35-21)27-22(30)16-8-10-17(11-9-16)32-12-6-4-5-7-19(29)28-31/h8-11,13-14,31H,4-7,12,15H2,1-3H3,(H,28,29)(H,26,27,30).

What are the key properties of N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide?

N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide has a molecular weight of 518.66 g/mol, XLogP of 5.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-4-[6-(hydroxyamino)-6-oxohexoxy]benzamide is sourced from PubChem (CID 25226546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).