2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C25H32N4O3S2 — CID 59759181

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759181) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59759181
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCc1cnc(N(CCCOc2ccc(C)cc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
• InChI: InChI=1S/C25H32N4O3S2/c1-5-19-15-26-23(27-16-19)29(12-6-14-32-21-9-7-18(2)8-10-21)13-11-20-17-33-24(28-20)34-25(3,4)22(30)31/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,30,31)
• InChIKey: AXLJHWAJRDCWQU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759181) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(CCCOc2ccc(C)cc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1.

What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is AXLJHWAJRDCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-5-19-15-26-23(27-16-19)29(12-6-14-32-21-9-7-18(2)8-10-21)13-11-20-17-33-24(28-20)34-25(3,4)22(30)31/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,30,31).

What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 500.69 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[3-(4-methylphenoxy)propyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).