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

C20H22N4O4S — CID 20952965

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate (PubChem CID 20952965) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
• PubChem CID: 20952965
• Molecular Formula: C20H22N4O4S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.14
• IUPAC Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate
• SMILES: CC(C)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1
• InChI: InChI=1S/C20H22N4O4S/c1-11(2)17(26)21-14-7-5-13(6-8-14)19(27)28-10-15-9-16(25)24-20(22-15)29-18(23-24)12(3)4/h5-9,11-12H,10H2,1-4H3,(H,21,26)
• InChIKey: VBMPLXIDMATJOK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methylpropanoylamino)benzoate?

The IUPAC name of (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate (CID 20952965) is (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)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-(2-methylpropanoylamino)benzoate?

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

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

The InChIKey is VBMPLXIDMATJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11(2)17(26)21-14-7-5-13(6-8-14)19(27)28-10-15-9-16(25)24-20(22-15)29-18(23-24)12(3)4/h5-9,11-12H,10H2,1-4H3,(H,21,26).

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

(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpropanoylamino)benzoate has a molecular weight of 414.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 20952965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).