3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid

C26H33FN4O3S — CID 53230326

About 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid

3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid (PubChem CID 53230326) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid
• PubChem CID: 53230326
• Molecular Formula: C26H33FN4O3S
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.23
• IUPAC Name: 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid
• SMILES: CCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OCCNCCC(=O)O)c(C)c2)s1
• InChI: InChI=1S/C26H33FN4O3S/c1-4-5-13-31(17-20-8-6-7-9-22(20)27)26-30-29-25(35-26)21-15-18(2)24(19(3)16-21)34-14-12-28-11-10-23(32)33/h6-9,15-16,28H,4-5,10-14,17H2,1-3H3,(H,32,33)
• InChIKey: ZNQXOSJMQKURPW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?

The IUPAC name of 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid (CID 53230326) is 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid.

What is the SMILES notation for 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?

The canonical SMILES for 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid is CCCCN(Cc1ccccc1F)c1nnc(-c2cc(C)c(OCCNCCC(=O)O)c(C)c2)s1.

What is the InChIKey of 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?

The InChIKey is ZNQXOSJMQKURPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-4-5-13-31(17-20-8-6-7-9-22(20)27)26-30-29-25(35-26)21-15-18(2)24(19(3)16-21)34-14-12-28-11-10-23(32)33/h6-9,15-16,28H,4-5,10-14,17H2,1-3H3,(H,32,33).

What are the key properties of 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?

3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[5-[butyl-[(2-fluorophenyl)methyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid is sourced from PubChem (CID 53230326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).