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

C24H28N4O4S — CID 20953153

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

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 20953153) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

• Compound Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
• PubChem CID: 20953153
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate
• SMILES: CC(C)(C)C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
• InChI: InChI=1S/C24H28N4O4S/c1-24(2,3)22(31)26-18-12-8-7-11-17(18)21(30)32-14-16-13-19(29)28-23(25-16)33-20(27-28)15-9-5-4-6-10-15/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3,(H,26,31)
• InChIKey: KLCHVYHYQSTYCX-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.54
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 2-(2,2-dimethylpropanoylamino)benzoate?

The IUPAC name of (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate (CID 20953153) is (2-cyclohexyl-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-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate?

The canonical SMILES for (2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate is CC(C)(C)C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1.

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

The InChIKey is KLCHVYHYQSTYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-24(2,3)22(31)26-18-12-8-7-11-17(18)21(30)32-14-16-13-19(29)28-23(25-16)33-20(27-28)15-9-5-4-6-10-15/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3,(H,26,31).

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

(2-cyclohexyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 468.58 g/mol, XLogP of 4.54, 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 2-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 20953153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).