3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

C25H36N6O3S — CID 75270417

About 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (PubChem CID 75270417) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
• PubChem CID: 75270417
• Molecular Formula: C25H36N6O3S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.26
• IUPAC Name: 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)CCN1C(=O)C2CCCCC2N2C(SCC(=O)N(C)c3ccccc3)=NNC12
• InChI: InChI=1S/C25H36N6O3S/c1-17(2)15-26-21(32)13-14-30-23(34)19-11-7-8-12-20(19)31-24(30)27-28-25(31)35-16-22(33)29(3)18-9-5-4-6-10-18/h4-6,9-10,17,19-20,24,27H,7-8,11-16H2,1-3H3,(H,26,32)
• InChIKey: FVFFOWAZFWZMTB-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The IUPAC name of 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (CID 75270417) is 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCN1C(=O)C2CCCCC2N2C(SCC(=O)N(C)c3ccccc3)=NNC12.

What is the InChIKey of 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The InChIKey is FVFFOWAZFWZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-17(2)15-26-21(32)13-14-30-23(34)19-11-7-8-12-20(19)31-24(30)27-28-25(31)35-16-22(33)29(3)18-9-5-4-6-10-18/h4-6,9-10,17,19-20,24,27H,7-8,11-16H2,1-3H3,(H,26,32).

What are the key properties of 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 500.67 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 75270417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).