3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

C15H12N4O4S — CID 92801391

IUPAC3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2nc(-c3cccs3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-9-7-10(4-5-11(9)19(21)22)15(20)16-8-13-17-14(18-23-13)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,16,20)
InChIKeyHJWCSTLLHNUMAG-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.94
Rot. Bonds5

About 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide (PubChem CID 92801391) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
PubChem CID92801391
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2nc(-c3cccs3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O4S/c1-9-7-10(4-5-11(9)19(21)22)15(20)16-8-13-17-14(18-23-13)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,16,20)
InChIKeyHJWCSTLLHNUMAG-UHFFFAOYSA-N
XLogP2.94
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.94
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

3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144080
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
3-methyl-N-(2-methylpropyl)-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 49433378
2-chloro-4-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27262020
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101
4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110632073
4-cyano-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51096359
4-methoxy-3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632085
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 51064599
3-bromo-5-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632140
2-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 93173363

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide (CID 92801391) is 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide is Cc1cc(C(=O)NCc2nc(-c3cccs3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
The InChIKey is HJWCSTLLHNUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-9-7-10(4-5-11(9)19(21)22)15(20)16-8-13-17-14(18-23-13)12-3-2-6-24-12/h2-7H,8H2,1H3,(H,16,20).
What are the key properties of 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide?
3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide has a molecular weight of 344.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide is sourced from PubChem (CID 92801391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).