(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate

C21H22N4O4S — CID 20953128

About (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate (PubChem CID 20953128) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate.

Molecular Properties

• Compound Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate
• PubChem CID: 20953128
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate
• SMILES: CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1
• InChI: InChI=1S/C21H22N4O4S/c1-13(26)22-16-9-7-15(8-10-16)20(28)29-12-17-11-18(27)25-21(23-17)30-19(24-25)14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,22,26)
• InChIKey: JYXHIPXANGVZFO-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate?

The IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate (CID 20953128) is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate.

What is the SMILES notation for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate?

The canonical SMILES for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1.

What is the InChIKey of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate?

The InChIKey is JYXHIPXANGVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13(26)22-16-9-7-15(8-10-16)20(28)29-12-17-11-18(27)25-21(23-17)30-19(24-25)14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,22,26).

What are the key properties of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate?

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate has a molecular weight of 426.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 20953128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).