2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid

C26H31FN4O4S — CID 51036363

IUPAC2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN(C)CC(=O)O)c(C)c2)s1
InChIInChI=1S/C26H31FN4O4S/c1-5-6-11-31(25(34)20-9-7-8-10-21(20)27)26-29-28-24(36-26)19-14-17(2)23(18(3)15-19)35-13-12-30(4)16-22(32)33/h7-10,14-15H,5-6,11-13,16H2,1-4H3,(H,32,33)
InChIKeyWSHLTQMNTZHVDL-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.80
Rot. Bonds12

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

2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid (PubChem CID 51036363) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid
PubChem CID51036363
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN(C)CC(=O)O)c(C)c2)s1
InChIInChI=1S/C26H31FN4O4S/c1-5-6-11-31(25(34)20-9-7-8-10-21(20)27)26-29-28-24(36-26)19-14-17(2)23(18(3)15-19)35-13-12-30(4)16-22(32)33/h7-10,14-15H,5-6,11-13,16H2,1-4H3,(H,32,33)
InChIKeyWSHLTQMNTZHVDL-UHFFFAOYSA-N
XLogP4.80
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid (CID 51036363) is 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN(C)CC(=O)O)c(C)c2)s1.
What is the InChIKey of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid?
The InChIKey is WSHLTQMNTZHVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-5-6-11-31(25(34)20-9-7-8-10-21(20)27)26-29-28-24(36-26)19-14-17(2)23(18(3)15-19)35-13-12-30(4)16-22(32)33/h7-10,14-15H,5-6,11-13,16H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid?
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid has a molecular weight of 514.62 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl-methylamino]acetic acid is sourced from PubChem (CID 51036363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).