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

C23H24FN3O3S — CID 58390980

IUPAC3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCC(=O)O)cc2C)s1
InChIInChI=1S/C23H24FN3O3S/c1-3-4-13-27(22(30)18-7-5-6-8-19(18)24)23-26-25-21(31-23)17-11-9-16(14-15(17)2)10-12-20(28)29/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H,28,29)
InChIKeyQNKHCQQCAMURIR-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.12
Rot. Bonds9

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

3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid (PubChem CID 58390980) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
PubChem CID58390980
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCC(=O)O)cc2C)s1
InChIInChI=1S/C23H24FN3O3S/c1-3-4-13-27(22(30)18-7-5-6-8-19(18)24)23-26-25-21(31-23)17-11-9-16(14-15(17)2)10-12-20(28)29/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H,28,29)
InChIKeyQNKHCQQCAMURIR-UHFFFAOYSA-N
XLogP5.12
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid (CID 58390980) is 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCC(=O)O)cc2C)s1.
What is the InChIKey of 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
The InChIKey is QNKHCQQCAMURIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-3-4-13-27(22(30)18-7-5-6-8-19(18)24)23-26-25-21(31-23)17-11-9-16(14-15(17)2)10-12-20(28)29/h5-9,11,14H,3-4,10,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 58390980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).