5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid

C12H14N2O3S — CID 54929889

IUPAC5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(Cc2ccsc2)o1
InChIInChI=1S/C12H14N2O3S/c15-12(16)4-2-1-3-10-13-14-11(17-10)7-9-5-6-18-8-9/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyZCAROTREAFRSBR-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.52
Rot. Bonds7

About 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid

5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 54929889) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID54929889
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(Cc2ccsc2)o1
InChIInChI=1S/C12H14N2O3S/c15-12(16)4-2-1-3-10-13-14-11(17-10)7-9-5-6-18-8-9/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyZCAROTREAFRSBR-UHFFFAOYSA-N
XLogP2.52
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911711
6-thiophen-3-ylhexanoic acid
CID 24722734
4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 61399896
4-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912310
2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444070
5-thiophen-3-ylpentanamide
CID 11171370
5-(5-methyl-1,3,4-oxadiazol-2-yl)pentanoic acid
CID 60911040
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
4-[5-[(2,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62539693
5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62502007
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432

Frequently Asked Questions

What is the IUPAC name of 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 54929889) is 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is O=C(O)CCCCc1nnc(Cc2ccsc2)o1.
What is the InChIKey of 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is ZCAROTREAFRSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-12(16)4-2-1-3-10-13-14-11(17-10)7-9-5-6-18-8-9/h5-6,8H,1-4,7H2,(H,15,16).
What are the key properties of 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 54929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).