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

C25H24N4O4S — CID 46343348

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

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate (PubChem CID 46343348) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
• PubChem CID: 46343348
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate
• SMILES: Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1
• InChI: InChI=1S/C25H24N4O4S/c1-15(2)12-21-28-29-22(30)13-18(26-25(29)34-21)14-33-24(32)19-6-4-5-7-20(19)27-23(31)17-10-8-16(3)9-11-17/h4-11,13,15H,12,14H2,1-3H3,(H,27,31)
• InChIKey: WTNCHXJHGLVVGN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate (CID 46343348) is [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate.

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

The canonical SMILES for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate is Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1.

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

The InChIKey is WTNCHXJHGLVVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-15(2)12-21-28-29-22(30)13-18(26-25(29)34-21)14-33-24(32)19-6-4-5-7-20(19)27-23(31)17-10-8-16(3)9-11-17/h4-11,13,15H,12,14H2,1-3H3,(H,27,31).

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

[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate has a molecular weight of 476.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 46343348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).