pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

C15H18N2O3S — CID 2053876

IUPACpentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H18N2O3S/c1-2-3-7-10-19-13(18)11-21-15-17-16-14(20-15)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeySSTKLUSXIBXKIH-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.56
Rot. Bonds8

About pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 2053876) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID2053876
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namepentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C15H18N2O3S/c1-2-3-7-10-19-13(18)11-21-15-17-16-14(20-15)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeySSTKLUSXIBXKIH-UHFFFAOYSA-N
XLogP3.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate 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

hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 84603542
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696
hexadecyl 2-phenylsulfanylacetate
CID 531636
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
N-ethyl-N-(2-methylprop-2-enyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761564
1-(2,5-diethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7459222

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 2053876) is pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is SSTKLUSXIBXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-3-7-10-19-13(18)11-21-15-17-16-14(20-15)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3.
What are the key properties of pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 306.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2053876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).