methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate

C22H28F2N4O6S — CID 171829780

About methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate

methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829780) has the molecular formula C22H28F2N4O6S and a molecular weight of 514.55 g/mol. Its IUPAC name is methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
• PubChem CID: 171829780
• Molecular Formula: C22H28F2N4O6S
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
• SMILES: COC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCCCN1CCC[C@H]1O
• InChI: InChI=1S/C22H28F2N4O6S/c1-32-15-8-7-14(23)13(18(15)24)12-34-19-17(21(30)33-2)20(35-27-19)26-22(31)25-9-3-4-10-28-11-5-6-16(28)29/h7-8,16,29H,3-6,9-12H2,1-2H3,(H2,25,26,31)/t16-/m1/s1
• InChIKey: QREQAIFLAOFKGW-MRXNPFEDSA-N
• XLogP: 3.11
• TPSA: 122.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The IUPAC name of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 171829780) is methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate.

What is the SMILES notation for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The canonical SMILES for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCCCN1CCC[C@H]1O.

What is the InChIKey of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The InChIKey is QREQAIFLAOFKGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28F2N4O6S/c1-32-15-8-7-14(23)13(18(15)24)12-34-19-17(21(30)33-2)20(35-27-19)26-22(31)25-9-3-4-10-28-11-5-6-16(28)29/h7-8,16,29H,3-6,9-12H2,1-2H3,(H2,25,26,31)/t16-/m1/s1.

What are the key properties of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?

methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).