3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide

C23H30F2N6O3S — CID 68507853

About 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 68507853) has the molecular formula C23H30F2N6O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 68507853
• Molecular Formula: C23H30F2N6O3S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CC4CC3CN4C)c2C(N)=O)c(F)c1
• InChI: InChI=1S/C23H30F2N6O3S/c1-13-7-17(24)16(18(25)8-13)12-34-21-19(20(26)32)22(35-29-21)28-23(33)27-5-3-4-6-31-11-14-9-15(31)10-30(14)2/h7-8,14-15H,3-6,9-12H2,1-2H3,(H2,26,32)(H2,27,28,33)
• InChIKey: WZYZHUUQYWYKAD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.70
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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 68507853) is 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCCCCN3CC4CC3CN4C)c2C(N)=O)c(F)c1.

What is the InChIKey of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is WZYZHUUQYWYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O3S/c1-13-7-17(24)16(18(25)8-13)12-34-21-19(20(26)32)22(35-29-21)28-23(33)27-5-3-4-6-31-11-14-9-15(31)10-30(14)2/h7-8,14-15H,3-6,9-12H2,1-2H3,(H2,26,32)(H2,27,28,33).

What are the key properties of 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 2.70, 10 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68507853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).