6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid

C24H28N2O5S — CID 121270262

About 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid

6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid (PubChem CID 121270262) has the molecular formula C24H28N2O5S and a molecular weight of 457.57 g/mol. Its IUPAC name is 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid
• PubChem CID: 121270262
• Molecular Formula: C24H28N2O5S
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.18
• IUPAC Name: 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid
• SMILES: [2H]C(C)(C)N(Cc1csnc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C24H28N2O5S/c1-17(2)26(24(29)19-11-9-18(10-12-19)21-7-6-14-30-21)15-20-16-32-25-23(20)31-13-5-3-4-8-22(27)28/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,27,28)/i17D
• InChIKey: RAXOXQDXPCBSKD-OKWSDYJOSA-N
• XLogP: 5.48
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?

The IUPAC name of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid (CID 121270262) is 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid.

What is the SMILES notation for 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?

The canonical SMILES for 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid is [2H]C(C)(C)N(Cc1csnc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1.

What is the InChIKey of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?

The InChIKey is RAXOXQDXPCBSKD-OKWSDYJOSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-17(2)26(24(29)19-11-9-18(10-12-19)21-7-6-14-30-21)15-20-16-32-25-23(20)31-13-5-3-4-8-22(27)28/h6-7,9-12,14,16-17H,3-5,8,13,15H2,1-2H3,(H,27,28)/i17D.

What are the key properties of 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid?

6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)benzoyl]amino]methyl]-1,2-thiazol-3-yl]oxy]hexanoic acid is sourced from PubChem (CID 121270262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).