2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C17H22N2O4S — CID 53263383

IUPAC2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(OCCCc2nnc(SCC(=O)O)o2)cc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)12-6-8-13(9-7-12)22-10-4-5-14-18-19-16(23-14)24-11-15(20)21/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyPYBLEDQESHDQRA-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.56
Rot. Bonds8

About 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 53263383) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID53263383
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(OCCCc2nnc(SCC(=O)O)o2)cc1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)12-6-8-13(9-7-12)22-10-4-5-14-18-19-16(23-14)24-11-15(20)21/h6-9H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyPYBLEDQESHDQRA-UHFFFAOYSA-N
XLogP3.56
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
N-benzyl-2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1134801
3-[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39432616
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581995
N-[2-(4-tert-butylphenoxy)ethyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 55373048
3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
1-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78763812
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 647410
4-(4-tert-butylphenoxy)butanamide
CID 82041345

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 53263383) is 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is CC(C)(C)c1ccc(OCCCc2nnc(SCC(=O)O)o2)cc1.
What is the InChIKey of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is PYBLEDQESHDQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)12-6-8-13(9-7-12)22-10-4-5-14-18-19-16(23-14)24-11-15(20)21/h6-9H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 350.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-tert-butylphenoxy)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).