3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide

C23H30N6O3S — CID 50837240

About 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide

3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide (PubChem CID 50837240) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide
• PubChem CID: 50837240
• Molecular Formula: C23H30N6O3S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.21
• IUPAC Name: 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide
• SMILES: CCC(C)NC(=O)CSc1nnc2n(CCC(=O)NC3CCCC3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C23H30N6O3S/c1-3-15(2)24-20(31)14-33-23-27-26-22-28(13-12-19(30)25-16-8-4-5-9-16)21(32)17-10-6-7-11-18(17)29(22)23/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,24,31)(H,25,30)
• InChIKey: KDEOUGIFWAAZAN-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide (CID 50837240) is 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide.

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

The canonical SMILES for 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide is CCC(C)NC(=O)CSc1nnc2n(CCC(=O)NC3CCCC3)c(=O)c3ccccc3n12.

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

The InChIKey is KDEOUGIFWAAZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-3-15(2)24-20(31)14-33-23-27-26-22-28(13-12-19(30)25-16-8-4-5-9-16)21(32)17-10-6-7-11-18(17)29(22)23/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,24,31)(H,25,30).

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

3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide has a molecular weight of 470.60 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-cyclopentylpropanamide is sourced from PubChem (CID 50837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).