3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid

C18H18FN3O3S — CID 121344330

IUPAC3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(c1nnc(-c2nc(Cc3ccc(F)cc3)cs2)o1)C(C)(C)C(=O)O
InChIInChI=1S/C18H18FN3O3S/c1-10(18(2,3)17(23)24)14-21-22-15(25-14)16-20-13(9-26-16)8-11-4-6-12(19)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,23,24)
InChIKeyCMFJFJSUIQKOOK-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.14
Rot. Bonds6

About 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid

3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 121344330) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid
PubChem CID121344330
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(c1nnc(-c2nc(Cc3ccc(F)cc3)cs2)o1)C(C)(C)C(=O)O
InChIInChI=1S/C18H18FN3O3S/c1-10(18(2,3)17(23)24)14-21-22-15(25-14)16-20-13(9-26-16)8-11-4-6-12(19)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,23,24)
InChIKeyCMFJFJSUIQKOOK-UHFFFAOYSA-N
XLogP4.14
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824658
5-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 159430012
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid
CID 121301977
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550
3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96607582
N'-tert-butyl-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]oxamide
CID 7522183
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997652
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997632
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 87033519
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-2-methylpropanoate
CID 43726131
2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazole
CID 121311862

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid (CID 121344330) is 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid is CC(c1nnc(-c2nc(Cc3ccc(F)cc3)cs2)o1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is CMFJFJSUIQKOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-10(18(2,3)17(23)24)14-21-22-15(25-14)16-20-13(9-26-16)8-11-4-6-12(19)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,23,24).
What are the key properties of 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid?
3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 375.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 121344330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).