(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate

C24H20N4O6S — CID 46343248

About (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate (PubChem CID 46343248) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
• PubChem CID: 46343248
• Molecular Formula: C24H20N4O6S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.11
• IUPAC Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate
• SMILES: CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1
• InChI: InChI=1S/C24H20N4O6S/c1-13(2)22-27-28-20(29)10-17(26-24(28)35-22)11-32-23(31)14-3-6-16(7-4-14)25-21(30)15-5-8-18-19(9-15)34-12-33-18/h3-10,13H,11-12H2,1-2H3,(H,25,30)
• InChIKey: DYLGFEXNGYQLQB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate (CID 46343248) is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate.

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

The canonical SMILES for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate is CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2s1.

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

The InChIKey is DYLGFEXNGYQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-13(2)22-27-28-20(29)10-17(26-24(28)35-22)11-32-23(31)14-3-6-16(7-4-14)25-21(30)15-5-8-18-19(9-15)34-12-33-18/h3-10,13H,11-12H2,1-2H3,(H,25,30).

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate has a molecular weight of 492.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate is sourced from PubChem (CID 46343248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).