3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid

C14H15FN2O2S — CID 103486092

IUPAC3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(Cc1cccc(F)c1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H15FN2O2S/c1-17(8-10-3-2-4-11(15)7-10)14-16-12(9-20-14)5-6-13(18)19/h2-4,7,9H,5-6,8H2,1H3,(H,18,19)
InChIKeyAVEAZKLUIUQCJB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.94
Rot. Bonds6

About 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486092) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486092
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCN(Cc1cccc(F)c1)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H15FN2O2S/c1-17(8-10-3-2-4-11(15)7-10)14-16-12(9-20-14)5-6-13(18)19/h2-4,7,9H,5-6,8H2,1H3,(H,18,19)
InChIKeyAVEAZKLUIUQCJB-UHFFFAOYSA-N
XLogP2.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487230
3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487225
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486329
3-[2-[(2-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486763
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
4-[1-(ethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-N-methyl-1,3-thiazol-2-amine
CID 64542716
methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103486092) is 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid is CN(Cc1cccc(F)c1)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is AVEAZKLUIUQCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-17(8-10-3-2-4-11(15)7-10)14-16-12(9-20-14)5-6-13(18)19/h2-4,7,9H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).