2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide

C20H31N3O3S — CID 167969637

IUPAC2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide
SMILESCCCCCCCCCC(CC)C(=O)NCc1ccc(-c2noc(=O)[nH]2)s1
InChIInChI=1S/C20H31N3O3S/c1-3-5-6-7-8-9-10-11-15(4-2)19(24)21-14-16-12-13-17(27-16)18-22-20(25)26-23-18/h12-13,15H,3-11,14H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyJOSBJIUETOSUSB-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.87
Rot. Bonds13

About 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide

2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide (PubChem CID 167969637) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide.

Molecular Properties

Compound Name2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide
PubChem CID167969637
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide
SMILESCCCCCCCCCC(CC)C(=O)NCc1ccc(-c2noc(=O)[nH]2)s1
InChIInChI=1S/C20H31N3O3S/c1-3-5-6-7-8-9-10-11-15(4-2)19(24)21-14-16-12-13-17(27-16)18-22-20(25)26-23-18/h12-13,15H,3-11,14H2,1-2H3,(H,21,24)(H,22,23,25)
InChIKeyJOSBJIUETOSUSB-UHFFFAOYSA-N
XLogP4.87
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide?
The IUPAC name of 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide (CID 167969637) is 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide.
What is the SMILES notation for 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide?
The canonical SMILES for 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide is CCCCCCCCCC(CC)C(=O)NCc1ccc(-c2noc(=O)[nH]2)s1.
What is the InChIKey of 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide?
The InChIKey is JOSBJIUETOSUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-5-6-7-8-9-10-11-15(4-2)19(24)21-14-16-12-13-17(27-16)18-22-20(25)26-23-18/h12-13,15H,3-11,14H2,1-2H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide?
2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide has a molecular weight of 393.55 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)thiophen-2-yl]methyl]undecanamide is sourced from PubChem (CID 167969637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).