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

C19H20N4O4S — CID 20952957

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 20952957) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

• Compound Name: (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
• PubChem CID: 20952957
• Molecular Formula: C19H20N4O4S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.12
• IUPAC Name: (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
• SMILES: Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C(C)(C)C)nc2s1
• InChI: InChI=1S/C19H20N4O4S/c1-11-22-23-15(24)9-12(20-18(23)28-11)10-27-16(25)13-7-5-6-8-14(13)21-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,21,26)
• InChIKey: SOMBJOZFUSSJCV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate (CID 20952957) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate.

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

The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate is Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C(C)(C)C)nc2s1.

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

The InChIKey is SOMBJOZFUSSJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11-22-23-15(24)9-12(20-18(23)28-11)10-27-16(25)13-7-5-6-8-14(13)21-17(26)19(2,3)4/h5-9H,10H2,1-4H3,(H,21,26).

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 20952957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).