4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane

C₁₁H₁₄N₄OS₂ — CID 139355711

About 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane

4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane (PubChem CID 139355711) has the molecular formula C₁₁H₁₄N₄OS₂ and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane
• PubChem CID: 139355711
• Molecular Formula: C₁₁H₁₄N₄OS₂
• Molecular Weight: 282.39 g/mol
• Exact Mass: 282.06
• IUPAC Name: 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane
• SMILES: CSc1nc2ncnc(N3CCCOCC3)c2s1
• InChI: InChI=1S/C11H14N4OS2/c1-17-11-14-9-8(18-11)10(13-7-12-9)15-3-2-5-16-6-4-15/h7H,2-6H2,1H3
• InChIKey: SHEKIJVCEHQEND-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 51.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?

The IUPAC name of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane (CID 139355711) is 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane.

What is the SMILES notation for 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?

The canonical SMILES for 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane is CSc1nc2ncnc(N3CCCOCC3)c2s1.

What is the InChIKey of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?

The InChIKey is SHEKIJVCEHQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS2/c1-17-11-14-9-8(18-11)10(13-7-12-9)15-3-2-5-16-6-4-15/h7H,2-6H2,1H3.

What are the key properties of 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane?

4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane has a molecular weight of 282.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,4-oxazepane is sourced from PubChem (CID 139355711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139355711 — identifiers, structure, computed properties (public domain)

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