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

C13H14N2O3S — CID 28693138

IUPAC2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CCCc2ccccc2)o1
InChIInChI=1S/C13H14N2O3S/c16-12(17)9-19-13-15-14-11(18-13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17)
InChIKeyFSEMSZBMJBCVEV-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.42
Rot. Bonds7

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

2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 28693138) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID28693138
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CCCc2ccccc2)o1
InChIInChI=1S/C13H14N2O3S/c16-12(17)9-19-13-15-14-11(18-13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17)
InChIKeyFSEMSZBMJBCVEV-UHFFFAOYSA-N
XLogP2.42
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 28693138) is 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CCCc2ccccc2)o1.
What is the InChIKey of 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is FSEMSZBMJBCVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-12(17)9-19-13-15-14-11(18-13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17).
What are the key properties of 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28693138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).