[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

C22H26ClF2N5O5S — CID 66671134

About [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (PubChem CID 66671134) has the molecular formula C22H26ClF2N5O5S and a molecular weight of 546.00 g/mol. Its IUPAC name is [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

Molecular Properties

• Compound Name: [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
• PubChem CID: 66671134
• Molecular Formula: C22H26ClF2N5O5S
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.13
• IUPAC Name: [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
• SMILES: COC(=O)Oc1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCN1CC2CC1CN2C
• InChI: InChI=1S/C22H26ClF2N5O5S/c1-29-9-14-8-13(29)10-30(14)5-3-4-26-21(31)27-20-18(35-22(32)33-2)19(28-36-20)34-11-15-16(24)6-12(23)7-17(15)25/h6-7,13-14H,3-5,8-11H2,1-2H3,(H2,26,27,31)
• InChIKey: WHZCMYKFPRCXQB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 105.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
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-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The IUPAC name of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (CID 66671134) is [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

What is the SMILES notation for [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The canonical SMILES for [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is COC(=O)Oc1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCN1CC2CC1CN2C.

What is the InChIKey of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

The InChIKey is WHZCMYKFPRCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5O5S/c1-29-9-14-8-13(29)10-30(14)5-3-4-26-21(31)27-20-18(35-22(32)33-2)19(28-36-20)34-11-15-16(24)6-12(23)7-17(15)25/h6-7,13-14H,3-5,8-11H2,1-2H3,(H2,26,27,31).

What are the key properties of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?

[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate has a molecular weight of 546.00 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is sourced from PubChem (CID 66671134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).