3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

C23H30F2N4O5S — CID 18550389

About 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550389) has the molecular formula C23H30F2N4O5S and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550389
• Molecular Formula: C23H30F2N4O5S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCC(O)CN3CCCCC3)c2C(=O)O)cc1F
• InChI: InChI=1S/C23H30F2N4O5S/c1-14-10-18(25)15(11-17(14)24)13-34-20-19(22(31)32)21(35-28-20)27-23(33)26-7-5-6-16(30)12-29-8-3-2-4-9-29/h10-11,16,30H,2-9,12-13H2,1H3,(H,31,32)(H2,26,27,33)
• InChIKey: ADAMXSRGBKKVRJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 124.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550389) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCCCC(O)CN3CCCCC3)c2C(=O)O)cc1F.

What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

The InChIKey is ADAMXSRGBKKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O5S/c1-14-10-18(25)15(11-17(14)24)13-34-20-19(22(31)32)21(35-28-20)27-23(33)26-7-5-6-16(30)12-29-8-3-2-4-9-29/h10-11,16,30H,2-9,12-13H2,1H3,(H,31,32)(H2,26,27,33).

What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 512.58 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).