N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C24H34N6O3S — CID 50774583

About N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774583) has the molecular formula C24H34N6O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774583
• Molecular Formula: C24H34N6O3S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)NC(C)(C)C)n3c2c1
• InChI: InChI=1S/C24H34N6O3S/c1-8-15(4)25-20(32)16-9-10-17-18(11-16)30-22(29(21(17)33)12-14(2)3)27-28-23(30)34-13-19(31)26-24(5,6)7/h9-11,14-15H,8,12-13H2,1-7H3,(H,25,32)(H,26,31)
• InChIKey: RMZSOIFOJFIWNJ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774583) is N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(CC(C)C)c3nnc(SCC(=O)NC(C)(C)C)n3c2c1.

What is the InChIKey of N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is RMZSOIFOJFIWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3S/c1-8-15(4)25-20(32)16-9-10-17-18(11-16)30-22(29(21(17)33)12-14(2)3)27-28-23(30)34-13-19(31)26-24(5,6)7/h9-11,14-15H,8,12-13H2,1-7H3,(H,25,32)(H,26,31).

What are the key properties of N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-1-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).