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

C14H15FN2O2S — CID 82310167

IUPAC3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1nc(-c2ccc(F)cc2)cs1)C(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-9(13(18)19)7-17(2)14-16-12(8-20-14)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyNAUIPONBDJSWGX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.11
Rot. Bonds5

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

3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid (PubChem CID 82310167) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
PubChem CID82310167
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1nc(-c2ccc(F)cc2)cs1)C(=O)O
InChIInChI=1S/C14H15FN2O2S/c1-9(13(18)19)7-17(2)14-16-12(8-20-14)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyNAUIPONBDJSWGX-UHFFFAOYSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
CID 23879499
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450
N-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]propyl]acetamide
CID 133372919
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
CID 122111519
4-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1172758
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N,2-dimethylbenzamide
CID 857526
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
N-[4-[2-[benzyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 42765930
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-N-methylbenzamide
CID 1176039
N-benzyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-methyl-2-oxopyridine-4-carboxamide
CID 39991108

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid (CID 82310167) is 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid is CC(CN(C)c1nc(-c2ccc(F)cc2)cs1)C(=O)O.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid?
The InChIKey is NAUIPONBDJSWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-9(13(18)19)7-17(2)14-16-12(8-20-14)10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid?
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82310167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).