(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate

C25H24N4O5S — CID 20953023

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 20953023) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
• PubChem CID: 20953023
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate
• SMILES: CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1
• InChI: InChI=1S/C25H24N4O5S/c1-4-22-28-29-23(31)12-19(27-25(29)35-22)13-34-24(32)17-6-5-7-18(11-17)26-21(30)14-33-20-9-8-15(2)16(3)10-20/h5-12H,4,13-14H2,1-3H3,(H,26,30)
• InChIKey: XIXJIQHGVZQZDP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?

The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate (CID 20953023) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate.

What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?

The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate is CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1.

What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?

The InChIKey is XIXJIQHGVZQZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-4-22-28-29-23(31)12-19(27-25(29)35-22)13-34-24(32)17-6-5-7-18(11-17)26-21(30)14-33-20-9-8-15(2)16(3)10-20/h5-12H,4,13-14H2,1-3H3,(H,26,30).

What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate?

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 492.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 20953023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).