3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H15N3O4S — CID 11958541

IUPAC3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C16H15N3O4S/c20-16(17-8-7-13-2-1-9-24-13)15-10-14(18-23-15)11-3-5-12(6-4-11)19(21)22/h1-6,9,15H,7-8,10H2,(H,17,20)
InChIKeyXOYHFLYMYWLMQT-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.51
Rot. Bonds6

About 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 11958541) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID11958541
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C16H15N3O4S/c20-16(17-8-7-13-2-1-9-24-13)15-10-14(18-23-15)11-3-5-12(6-4-11)19(21)22/h1-6,9,15H,7-8,10H2,(H,17,20)
InChIKeyXOYHFLYMYWLMQT-UHFFFAOYSA-N
XLogP2.51
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-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

3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133442
2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805982
(5R)-3-(2-hydroxyphenyl)-N-(thiophen-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302303
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619
(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8944590
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
N-[2-(1H-imidazol-2-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115649628
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
N-(2-methoxy-5-nitrophenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436119
(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 11958541) is 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCc1cccs1)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1.
What is the InChIKey of 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XOYHFLYMYWLMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c20-16(17-8-7-13-2-1-9-24-13)15-10-14(18-23-15)11-3-5-12(6-4-11)19(21)22/h1-6,9,15H,7-8,10H2,(H,17,20).
What are the key properties of 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11958541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).