3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C23H30F2N4O5S — CID 18549910

About 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18549910) has the molecular formula C23H30F2N4O5S and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• PubChem CID: 18549910
• Molecular Formula: C23H30F2N4O5S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
• SMILES: COCC1CCCN1CCCCNC(=O)Nc1snc(OCc2c(F)cc(C)cc2F)c1C(=O)O
• InChI: InChI=1S/C23H30F2N4O5S/c1-14-10-17(24)16(18(25)11-14)13-34-20-19(22(30)31)21(35-28-20)27-23(32)26-7-3-4-8-29-9-5-6-15(29)12-33-2/h10-11,15H,3-9,12-13H2,1-2H3,(H,30,31)(H2,26,27,32)
• InChIKey: QBSDQRNTBJOCFJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
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-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The IUPAC name of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18549910) is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

What is the SMILES notation for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

The canonical SMILES for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is COCC1CCCN1CCCCNC(=O)Nc1snc(OCc2c(F)cc(C)cc2F)c1C(=O)O.

What is the InChIKey of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

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

What are the key properties of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 512.58 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).