N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C18H16N6O3S — CID 2562743

About N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2562743) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 2562743
• Molecular Formula: C18H16N6O3S
• Molecular Weight: 396.43 g/mol
• Exact Mass: 396.10
• IUPAC Name: N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12
• InChI: InChI=1S/C18H16N6O3S/c1-3-8-23-16(26)12-6-4-5-7-13(12)24-17(23)20-21-18(24)28-10-15(25)19-14-9-11(2)27-22-14/h3-7,9H,1,8,10H2,2H3,(H,19,22,25)
• InChIKey: CZVURWMBCXZCGT-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 107.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.43
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2562743) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12.

What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is CZVURWMBCXZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-3-8-23-16(26)12-6-4-5-7-13(12)24-17(23)20-21-18(24)28-10-15(25)19-14-9-11(2)27-22-14/h3-7,9H,1,8,10H2,2H3,(H,19,22,25).

What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2562743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).