3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

C15H18FN3O2S — CID 82309755

IUPAC3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCC(C)c1nnc(N(CCC(=O)O)Cc2ccccc2F)s1
InChIInChI=1S/C15H18FN3O2S/c1-10(2)14-17-18-15(22-14)19(8-7-13(20)21)9-11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyZEDBLYCYPQDVHW-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.28
Rot. Bonds7

About 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82309755) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82309755
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCC(C)c1nnc(N(CCC(=O)O)Cc2ccccc2F)s1
InChIInChI=1S/C15H18FN3O2S/c1-10(2)14-17-18-15(22-14)19(8-7-13(20)21)9-11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,20,21)
InChIKeyZEDBLYCYPQDVHW-UHFFFAOYSA-N
XLogP3.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 95507529
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[(2-fluorophenyl)methyl-(5-methyl-1,2-oxazol-3-yl)amino]propanoic acid
CID 82317464
3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
2-[2-carboxyethyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309694
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[1-(2-fluorophenyl)propan-2-yl-propan-2-ylamino]propanoic acid
CID 114834684
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 60647903
3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
CID 82310486

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82309755) is 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is CC(C)c1nnc(N(CCC(=O)O)Cc2ccccc2F)s1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is ZEDBLYCYPQDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-10(2)14-17-18-15(22-14)19(8-7-13(20)21)9-11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).