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

C21H25ClF2N6O3S — CID 10097999

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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 10097999) has the molecular formula C21H25ClF2N6O3S and a molecular weight of 514.99 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-thiazole-4-carboxamide.

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-thiazole-4-carboxamide
• PubChem CID: 10097999
• Molecular Formula: C21H25ClF2N6O3S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.14
• 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-thiazole-4-carboxamide
• SMILES: CN1CC2CC1CN2CCCNC(=O)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(N)=O
• InChI: InChI=1S/C21H25ClF2N6O3S/c1-29-8-13-7-12(29)9-30(13)4-2-3-26-21(32)27-20-17(18(25)31)19(28-34-20)33-10-14-15(23)5-11(22)6-16(14)24/h5-6,12-13H,2-4,7-10H2,1H3,(H2,25,31)(H2,26,27,32)
• InChIKey: XHBJKZLQZXTTDD-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	2.65
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-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?

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-thiazole-4-carboxamide (CID 10097999) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

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-thiazole-4-carboxamide?

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-thiazole-4-carboxamide is CN1CC2CC1CN2CCCNC(=O)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(N)=O.

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-thiazole-4-carboxamide?

The InChIKey is XHBJKZLQZXTTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N6O3S/c1-29-8-13-7-12(29)9-30(13)4-2-3-26-21(32)27-20-17(18(25)31)19(28-34-20)33-10-14-15(23)5-11(22)6-16(14)24/h5-6,12-13H,2-4,7-10H2,1H3,(H2,25,31)(H2,26,27,32).

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-thiazole-4-carboxamide?

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 514.99 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-thiazole-4-carboxamide is sourced from PubChem (CID 10097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).