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

C24H22N4O4S — CID 46343673

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate (PubChem CID 46343673) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate
• PubChem CID: 46343673
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate
• SMILES: CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3C)nc2s1
• InChI: InChI=1S/C24H22N4O4S/c1-3-8-20-27-28-21(29)13-16(25-24(28)33-20)14-32-23(31)18-11-6-7-12-19(18)26-22(30)17-10-5-4-9-15(17)2/h4-7,9-13H,3,8,14H2,1-2H3,(H,26,30)
• InChIKey: XYMSKIIUKZMVGP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate (CID 46343673) is (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate.

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

The canonical SMILES for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate is CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3C)nc2s1.

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

The InChIKey is XYMSKIIUKZMVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-3-8-20-27-28-21(29)13-16(25-24(28)33-20)14-32-23(31)18-11-6-7-12-19(18)26-22(30)17-10-5-4-9-15(17)2/h4-7,9-13H,3,8,14H2,1-2H3,(H,26,30).

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

(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(2-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 46343673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).