cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C25H24N4O3S — CID 59577753

About cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 59577753) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 59577753
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: O=C(C1CCC1)N1CC2CC1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12
• InChI: InChI=1S/C25H24N4O3S/c30-24(15-3-1-4-15)29-13-17-9-18(29)12-28(17)11-16-14-31-21-10-19(6-7-20(16)21)32-25-27-23-22(33-25)5-2-8-26-23/h2,5-8,10,14-15,17-18H,1,3-4,9,11-13H2
• InChIKey: KQDWPVWNWKBBAI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 59577753) is cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(C1CCC1)N1CC2CC1CN2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12.

What is the InChIKey of cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is KQDWPVWNWKBBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-24(15-3-1-4-15)29-13-17-9-18(29)12-28(17)11-16-14-31-21-10-19(6-7-20(16)21)32-25-27-23-22(33-25)5-2-8-26-23/h2,5-8,10,14-15,17-18H,1,3-4,9,11-13H2.

What are the key properties of cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 460.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 59577753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).