2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C17H14N4O4S — CID 3130149

IUPAC2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H14N4O4S/c1-11-4-2-3-5-14(11)16-19-20-17(25-16)26-10-15(22)18-12-6-8-13(9-7-12)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKeyVYAYXXWNMXUSRO-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.68
Rot. Bonds6

About 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 3130149) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID3130149
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccccc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H14N4O4S/c1-11-4-2-3-5-14(11)16-19-20-17(25-16)26-10-15(22)18-12-6-8-13(9-7-12)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKeyVYAYXXWNMXUSRO-UHFFFAOYSA-N
XLogP3.68
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.68
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

N-[4-(dimethylamino)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2964223
N-(4-methoxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1300503
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
N-(3-methylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 645555
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4002129
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 4291712
N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4645196
N-(3-cyanothiophen-2-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682939
N-(3-ethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3973733
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
N-(3-methoxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7418250

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 3130149) is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is VYAYXXWNMXUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-11-4-2-3-5-14(11)16-19-20-17(25-16)26-10-15(22)18-12-6-8-13(9-7-12)21(23)24/h2-9H,10H2,1H3,(H,18,22).
What are the key properties of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 370.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3130149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).