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

C26H23N5O2S — CID 46808518

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

N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 46808518) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 46808518
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: N-methyl-N-(naphthalen-2-ylmethyl)-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)N(C)Cc3ccc4ccccc4c3)nnc12
• InChI: InChI=1S/C26H23N5O2S/c1-3-14-30-24(33)21-10-6-7-11-22(21)31-25(30)27-28-26(31)34-17-23(32)29(2)16-18-12-13-19-8-4-5-9-20(19)15-18/h3-13,15H,1,14,16-17H2,2H3
• InChIKey: KCRIFKBQBFLZHH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 46808518) is N-methyl-N-(naphthalen-2-ylmethyl)-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-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-methyl-N-(naphthalen-2-ylmethyl)-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)N(C)Cc3ccc4ccccc4c3)nnc12.

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

The InChIKey is KCRIFKBQBFLZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-3-14-30-24(33)21-10-6-7-11-22(21)31-25(30)27-28-26(31)34-17-23(32)29(2)16-18-12-13-19-8-4-5-9-20(19)15-18/h3-13,15H,1,14,16-17H2,2H3.

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

N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(naphthalen-2-ylmethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 46808518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).