3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid

C17H22N2O3S — CID 121301977

IUPAC3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid
SMILESCC(c1cc(-c2nc(CC3CCC3)cs2)no1)C(C)(C)C(=O)O
InChIInChI=1S/C17H22N2O3S/c1-10(17(2,3)16(20)21)14-8-13(19-22-14)15-18-12(9-23-15)7-11-5-4-6-11/h8-11H,4-7H2,1-3H3,(H,20,21)
InChIKeyZKQUPIRWAMFKLF-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.36
Rot. Bonds6

About 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid

3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid (PubChem CID 121301977) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid
PubChem CID121301977
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid
SMILESCC(c1cc(-c2nc(CC3CCC3)cs2)no1)C(C)(C)C(=O)O
InChIInChI=1S/C17H22N2O3S/c1-10(17(2,3)16(20)21)14-8-13(19-22-14)15-18-12(9-23-15)7-11-5-4-6-11/h8-11H,4-7H2,1-3H3,(H,20,21)
InChIKeyZKQUPIRWAMFKLF-UHFFFAOYSA-N
XLogP4.36
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid (CID 121301977) is 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid is CC(c1cc(-c2nc(CC3CCC3)cs2)no1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid?
The InChIKey is ZKQUPIRWAMFKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-10(17(2,3)16(20)21)14-8-13(19-22-14)15-18-12(9-23-15)7-11-5-4-6-11/h8-11H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid?
3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid has a molecular weight of 334.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(cyclobutylmethyl)-1,3-thiazol-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 121301977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).