N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C28H29N5O2S — CID 46608221

About N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 46608221) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 46608221
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)c3cccc4ccccc34)nnc12
• InChI: InChI=1S/C28H29N5O2S/c1-3-4-9-17-32-26(35)23-14-7-8-16-24(23)33-27(32)30-31-28(33)36-18-25(34)29-19(2)21-15-10-12-20-11-5-6-13-22(20)21/h5-8,10-16,19H,3-4,9,17-18H2,1-2H3,(H,29,34)
• InChIKey: UTVAPFDBHPQSEL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 46608221) is N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)c3cccc4ccccc34)nnc12.

What is the InChIKey of N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is UTVAPFDBHPQSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-3-4-9-17-32-26(35)23-14-7-8-16-24(23)33-27(32)30-31-28(33)36-18-25(34)29-19(2)21-15-10-12-20-11-5-6-13-22(20)21/h5-8,10-16,19H,3-4,9,17-18H2,1-2H3,(H,29,34).

What are the key properties of N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 499.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 46608221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).