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

C14H15FN2O2S — CID 847881

IUPAC4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C14H15FN2O2S/c1-17(8-2-3-13(18)19)14-16-12(9-20-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19)
InChIKeyVSEDPMZRMQGGDT-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.25
Rot. Bonds6

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

4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid (PubChem CID 847881) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid
PubChem CID847881
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C14H15FN2O2S/c1-17(8-2-3-13(18)19)14-16-12(9-20-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19)
InChIKeyVSEDPMZRMQGGDT-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid with MolForge

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Related Compounds

Butanoic acid, 4-oxo-4-((4-phenyl-2-thiazolyl)amino)-
CID 804919
1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44143946
1-[4-(2-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144338
1-(4-(4-Bromophenyl)thiazol-2-yl)piperidine-4-carboxylic acid
CID 3292095
1-(4-Phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 4084597
2-[4-(4-fluorophenyl)-2-thiazolyl]-5-methyl-4H-pyrazol-3-one
CID 804433
5-{[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino}-5-oxopentanoic acid
CID 3239807
4-[[4-(4-Carbamimidoyl-phenyl)-thiazol-2-yl]-(1-carboxymethyl-piperidin-4-yl)-amino]-butyric acid
CID 10551324
1-[4-(2-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44144337
2,2,2-Trifluoroacetic acid;1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144339
Methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
CID 600610
1-[4-(3-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907693

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid (CID 847881) is 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid is CN(CCCC(=O)O)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
The InChIKey is VSEDPMZRMQGGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-17(8-2-3-13(18)19)14-16-12(9-20-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid?
4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 847881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).