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

C24H29ClN4O3S2 — CID 59759444

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

2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759444) has the molecular formula C24H29ClN4O3S2 and a molecular weight of 521.11 g/mol. Its IUPAC name is 2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59759444
• Molecular Formula: C24H29ClN4O3S2
• Molecular Weight: 521.11 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCc1cnc(N(CCCOc2ccc(Cl)cc2)CCc2csc(SC(C)(C)C(=O)O)n2)nc1
• InChI: InChI=1S/C24H29ClN4O3S2/c1-4-17-14-26-22(27-15-17)29(11-5-13-32-20-8-6-18(25)7-9-20)12-10-19-16-33-23(28-19)34-24(2,3)21(30)31/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,30,31)
• InChIKey: DUJJTHXZDSUWJJ-UHFFFAOYSA-N
• XLogP: 5.62
• 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	521.11
LogP ≤ 5	5.62
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-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759444) is 2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

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

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

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

The InChIKey is DUJJTHXZDSUWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S2/c1-4-17-14-26-22(27-15-17)29(11-5-13-32-20-8-6-18(25)7-9-20)12-10-19-16-33-23(28-19)34-24(2,3)21(30)31/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,30,31).

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

2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 521.11 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[3-(4-chlorophenoxy)propyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).