ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate

C26H27N5O3S — CID 50814896

About ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate (PubChem CID 50814896) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 50814896
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CSc2nnc3c4ccccc4nc(-c4cccc(C)c4)n23)C1
• InChI: InChI=1S/C26H27N5O3S/c1-3-34-25(33)19-10-7-13-30(15-19)22(32)16-35-26-29-28-24-20-11-4-5-12-21(20)27-23(31(24)26)18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3
• InChIKey: JPYUJAXTVCGELG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate (CID 50814896) is ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nnc3c4ccccc4nc(-c4cccc(C)c4)n23)C1.

What is the InChIKey of ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

The InChIKey is JPYUJAXTVCGELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-3-34-25(33)19-10-7-13-30(15-19)22(32)16-35-26-29-28-24-20-11-4-5-12-21(20)27-23(31(24)26)18-9-6-8-17(2)14-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15-16H2,1-2H3.

What are the key properties of ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 50814896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).