[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate

C25H27FN2O4S — CID 43051311

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 43051311) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 43051311
• Molecular Formula: C25H27FN2O4S
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.17
• IUPAC Name: [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCC(C)c1ccccc1NC(=O)C(C)OC(=O)Cc1csc(COc2ccc(F)cc2)n1
• InChI: InChI=1S/C25H27FN2O4S/c1-4-16(2)21-7-5-6-8-22(21)28-25(30)17(3)32-24(29)13-19-15-33-23(27-19)14-31-20-11-9-18(26)10-12-20/h5-12,15-17H,4,13-14H2,1-3H3,(H,28,30)
• InChIKey: YVHTYRIFNPPJBE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 43051311) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)Cc1csc(COc2ccc(F)cc2)n1.

What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is YVHTYRIFNPPJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-4-16(2)21-7-5-6-8-22(21)28-25(30)17(3)32-24(29)13-19-15-33-23(27-19)14-31-20-11-9-18(26)10-12-20/h5-12,15-17H,4,13-14H2,1-3H3,(H,28,30).

What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate?

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 470.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 43051311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).