3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

C22H30N6O3S — CID 92898419

About 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (PubChem CID 92898419) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
• PubChem CID: 92898419
• Molecular Formula: C22H30N6O3S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.21
• IUPAC Name: 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
• SMILES: CC[C@@H](C)NC(=O)CSc1nnc2n(CCC(=O)NCC(C)C)c(=O)c3ccccc3n12
• InChI: InChI=1S/C22H30N6O3S/c1-5-15(4)24-19(30)13-32-22-26-25-21-27(11-10-18(29)23-12-14(2)3)20(31)16-8-6-7-9-17(16)28(21)22/h6-9,14-15H,5,10-13H2,1-4H3,(H,23,29)(H,24,30)/t15-/m1/s1
• InChIKey: QJTQNKKLWOTPPC-OAHLLOKOSA-N
• XLogP: 2.21
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The IUPAC name of 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (CID 92898419) is 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is CC[C@@H](C)NC(=O)CSc1nnc2n(CCC(=O)NCC(C)C)c(=O)c3ccccc3n12.

What is the InChIKey of 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The InChIKey is QJTQNKKLWOTPPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-5-15(4)24-19(30)13-32-22-26-25-21-27(11-10-18(29)23-12-14(2)3)20(31)16-8-6-7-9-17(16)28(21)22/h6-9,14-15H,5,10-13H2,1-4H3,(H,23,29)(H,24,30)/t15-/m1/s1.

What are the key properties of 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 458.59 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 92898419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).