2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

C18H27N9O4S — CID 131986492

About 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 131986492) has the molecular formula C18H27N9O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 131986492
• Molecular Formula: C18H27N9O4S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.19
• IUPAC Name: 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
• SMILES: NNc1nc(Nc2ncc(C(=O)O)s2)nc(N2CCN(CCOC3CCCCO3)CC2)n1
• InChI: InChI=1S/C18H27N9O4S/c19-25-16-21-15(24-18-20-11-12(32-18)14(28)29)22-17(23-16)27-6-4-26(5-7-27)8-10-31-13-3-1-2-9-30-13/h11,13H,1-10,19H2,(H,28,29)(H2,20,21,22,23,24,25)
• InChIKey: MBQSYDZQPLHGCO-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 163.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 131986492) is 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is NNc1nc(Nc2ncc(C(=O)O)s2)nc(N2CCN(CCOC3CCCCO3)CC2)n1.

What is the InChIKey of 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is MBQSYDZQPLHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N9O4S/c19-25-16-21-15(24-18-20-11-12(32-18)14(28)29)22-17(23-16)27-6-4-26(5-7-27)8-10-31-13-3-1-2-9-30-13/h11,13H,1-10,19H2,(H,28,29)(H2,20,21,22,23,24,25).

What are the key properties of 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?

2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 465.54 g/mol, XLogP of 0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydrazinyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 131986492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).