3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C18H14N4O2S — CID 5299739

IUPAC3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1nc(-c2ccc(-n3cccc3)cc2)no1
InChIInChI=1S/C18H14N4O2S/c23-17(19-12-15-4-3-11-25-15)18-20-16(21-24-18)13-5-7-14(8-6-13)22-9-1-2-10-22/h1-11H,12H2,(H,19,23)
InChIKeyXTFPHDMKHSMBDL-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.52
Rot. Bonds5

About 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5299739) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID5299739
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccs1)c1nc(-c2ccc(-n3cccc3)cc2)no1
InChIInChI=1S/C18H14N4O2S/c23-17(19-12-15-4-3-11-25-15)18-20-16(21-24-18)13-5-7-14(8-6-13)22-9-1-2-10-22/h1-11H,12H2,(H,19,23)
InChIKeyXTFPHDMKHSMBDL-UHFFFAOYSA-N
XLogP3.52
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Analyze 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide 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

N-[2-(1-adamantyl)ethyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5306210
4-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 27770345
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 51219329
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 29213758
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53138975
3-phenyl-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 6472637
3-pyridin-4-yl-N-(pyridin-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 22521001
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 22519605
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 53030333
3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827764
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 108749141
N-[(2-methylpyrazol-3-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 19586659

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 5299739) is 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccs1)c1nc(-c2ccc(-n3cccc3)cc2)no1.
What is the InChIKey of 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XTFPHDMKHSMBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-17(19-12-15-4-3-11-25-15)18-20-16(21-24-18)13-5-7-14(8-6-13)22-9-1-2-10-22/h1-11H,12H2,(H,19,23).
What are the key properties of 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrol-1-ylphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5299739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).