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

C26H31FN4O4S — CID 51036361

IUPAC3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCNCCC(=O)O)c(C)c2)s1
InChIInChI=1S/C26H31FN4O4S/c1-4-5-13-31(25(34)20-8-6-7-9-21(20)27)26-30-29-24(36-26)19-15-17(2)23(18(3)16-19)35-14-12-28-11-10-22(32)33/h6-9,15-16,28H,4-5,10-14H2,1-3H3,(H,32,33)
InChIKeyNHTTVFOZSJUQLA-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.85
Rot. Bonds13

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

3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid (PubChem CID 51036361) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid
PubChem CID51036361
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCNCCC(=O)O)c(C)c2)s1
InChIInChI=1S/C26H31FN4O4S/c1-4-5-13-31(25(34)20-8-6-7-9-21(20)27)26-30-29-24(36-26)19-15-17(2)23(18(3)16-19)35-14-12-28-11-10-22(32)33/h6-9,15-16,28H,4-5,10-14H2,1-3H3,(H,32,33)
InChIKeyNHTTVFOZSJUQLA-UHFFFAOYSA-N
XLogP4.85
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid (CID 51036361) is 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)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-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCNCCC(=O)O)c(C)c2)s1.
What is the InChIKey of 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?
The InChIKey is NHTTVFOZSJUQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-4-5-13-31(25(34)20-8-6-7-9-21(20)27)26-30-29-24(36-26)19-15-17(2)23(18(3)16-19)35-14-12-28-11-10-22(32)33/h6-9,15-16,28H,4-5,10-14H2,1-3H3,(H,32,33).
What are the key properties of 3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid?
3-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.85, 13 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-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]propanoic acid is sourced from PubChem (CID 51036361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).