N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide

C14H9BrN4O4S — CID 167868329

IUPACN-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide
SMILESO=C(NCc1noc(-c2cccc(Br)c2)n1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN4O4S/c15-10-3-1-2-8(4-10)14-17-11(18-23-14)6-16-13(20)9-5-12(19(21)22)24-7-9/h1-5,7H,6H2,(H,16,20)
InChIKeyIBLQPDWRBARAJE-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.40
Rot. Bonds5

About N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide

N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide (PubChem CID 167868329) has the molecular formula C14H9BrN4O4S and a molecular weight of 409.22 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide
PubChem CID167868329
Molecular FormulaC14H9BrN4O4S
Molecular Weight409.22 g/mol
Exact Mass407.95
IUPAC NameN-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide
SMILESO=C(NCc1noc(-c2cccc(Br)c2)n1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C14H9BrN4O4S/c15-10-3-1-2-8(4-10)14-17-11(18-23-14)6-16-13(20)9-5-12(19(21)22)24-7-9/h1-5,7H,6H2,(H,16,20)
InChIKeyIBLQPDWRBARAJE-UHFFFAOYSA-N
XLogP3.40
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066914
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-nitrobenzamide
CID 4297901
N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 100740332
1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 100665519
4-fluoro-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755693
2-bromo-N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53049021
N-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 53049034
3,5-dimethoxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 51233804
4-ethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53003527
N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 100617450
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
3-methoxy-N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53049063

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide (CID 167868329) is N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide is O=C(NCc1noc(-c2cccc(Br)c2)n1)c1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is IBLQPDWRBARAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O4S/c15-10-3-1-2-8(4-10)14-17-11(18-23-14)6-16-13(20)9-5-12(19(21)22)24-7-9/h1-5,7H,6H2,(H,16,20).
What are the key properties of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide?
N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 409.22 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 167868329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).