4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid

C23H27N3O5S2 — CID 87532117

About 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid

4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (PubChem CID 87532117) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
• PubChem CID: 87532117
• Molecular Formula: C23H27N3O5S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.14
• IUPAC Name: 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3cccc(OCCCC(=O)O)c3)s2)o1
• InChI: InChI=1S/C23H27N3O5S2/c1-23(2,3)17-12-24-19(31-17)14-32-21-13-25-22(33-21)26-18(27)11-15-6-4-7-16(10-15)30-9-5-8-20(28)29/h4,6-7,10,12-13H,5,8-9,11,14H2,1-3H3,(H,28,29)(H,25,26,27)
• InChIKey: WCJHIGFLCZFSDU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (CID 87532117) is 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3cccc(OCCCC(=O)O)c3)s2)o1.

What is the InChIKey of 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

The InChIKey is WCJHIGFLCZFSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-23(2,3)17-12-24-19(31-17)14-32-21-13-25-22(33-21)26-18(27)11-15-6-4-7-16(10-15)30-9-5-8-20(28)29/h4,6-7,10,12-13H,5,8-9,11,14H2,1-3H3,(H,28,29)(H,25,26,27).

What are the key properties of 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid has a molecular weight of 489.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is sourced from PubChem (CID 87532117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).