[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

C23H30F2N4O6S — CID 66670955

About [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (PubChem CID 66670955) has the molecular formula C23H30F2N4O6S and a molecular weight of 528.58 g/mol. Its IUPAC name is [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

Molecular Properties

• Compound Name: [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
• PubChem CID: 66670955
• Molecular Formula: C23H30F2N4O6S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.19
• IUPAC Name: [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
• SMILES: COC(=O)Oc1c(OCc2cc(F)c(C)cc2F)nsc1NC(=O)NCCCCN1CCCC1CO
• InChI: InChI=1S/C23H30F2N4O6S/c1-14-10-18(25)15(11-17(14)24)13-34-20-19(35-23(32)33-2)21(36-28-20)27-22(31)26-7-3-4-8-29-9-5-6-16(29)12-30/h10-11,16,30H,3-9,12-13H2,1-2H3,(H2,26,27,31)
• InChIKey: YSOVOPKCWRYDAP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 122.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.81
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 [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The IUPAC name of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (CID 66670955) is [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

What is the SMILES notation for [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The canonical SMILES for [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is COC(=O)Oc1c(OCc2cc(F)c(C)cc2F)nsc1NC(=O)NCCCCN1CCCC1CO.

What is the InChIKey of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

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

What are the key properties of [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate has a molecular weight of 528.58 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is sourced from PubChem (CID 66670955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).