2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C20H34N10O3S — CID 55854091

About 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55854091) has the molecular formula C20H34N10O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 55854091
• Molecular Formula: C20H34N10O3S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
• SMILES: CCNc1nc(NCC)n2c(SCC(=O)N3CCN(CC(=O)NCCCOC)CC3)nnc2n1
• InChI: InChI=1S/C20H34N10O3S/c1-4-21-17-24-18(22-5-2)30-19(25-17)26-27-20(30)34-14-16(32)29-10-8-28(9-11-29)13-15(31)23-7-6-12-33-3/h4-14H2,1-3H3,(H,23,31)(H2,21,22,24,25,26)
• InChIKey: MSNLBNDYAMYGHU-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55854091) is 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)N3CCN(CC(=O)NCCCOC)CC3)nnc2n1.

What is the InChIKey of 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

The InChIKey is MSNLBNDYAMYGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N10O3S/c1-4-21-17-24-18(22-5-2)30-19(25-17)26-27-20(30)34-14-16(32)29-10-8-28(9-11-29)13-15(31)23-7-6-12-33-3/h4-14H2,1-3H3,(H,23,31)(H2,21,22,24,25,26).

What are the key properties of 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?

2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 494.63 g/mol, XLogP of -0.23, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55854091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).