3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

C23H30F2N4O6S — CID 18550007

About 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550007) has the molecular formula C23H30F2N4O6S and a molecular weight of 528.58 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18550007
• Molecular Formula: C23H30F2N4O6S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCCC(O)CN3CCOCC3)c2C(=O)O)c(F)c1
• InChI: InChI=1S/C23H30F2N4O6S/c1-14-10-17(24)16(18(25)11-14)13-35-20-19(22(31)32)21(36-28-20)27-23(33)26-5-3-2-4-15(30)12-29-6-8-34-9-7-29/h10-11,15,30H,2-9,12-13H2,1H3,(H,31,32)(H2,26,27,33)
• InChIKey: FXNIHCAPZMWXMB-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
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 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550007) is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCC(O)CN3CCOCC3)c2C(=O)O)c(F)c1.

What is the InChIKey of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

The InChIKey is FXNIHCAPZMWXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O6S/c1-14-10-17(24)16(18(25)11-14)13-35-20-19(22(31)32)21(36-28-20)27-23(33)26-5-3-2-4-15(30)12-29-6-8-34-9-7-29/h10-11,15,30H,2-9,12-13H2,1H3,(H,31,32)(H2,26,27,33).

What are the key properties of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid?

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 528.58 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).