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

C17H13FN4O4S — CID 4317308

IUPAC2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN4O4S/c1-10-13(6-3-7-14(10)22(24)25)19-15(23)9-27-17-21-20-16(26-17)11-4-2-5-12(18)8-11/h2-8H,9H2,1H3,(H,19,23)
InChIKeyZFQXJKJVTIEKGO-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.82
Rot. Bonds6

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

2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 4317308) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID4317308
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC Name2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN4O4S/c1-10-13(6-3-7-14(10)22(24)25)19-15(23)9-27-17-21-20-16(26-17)11-4-2-5-12(18)8-11/h2-8H,9H2,1H3,(H,19,23)
InChIKeyZFQXJKJVTIEKGO-UHFFFAOYSA-N
XLogP3.82
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.82
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-(2-methyl-3-nitrophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3604653
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9458811
N-(4-fluoro-2-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556674
N-(2,5-dimethylphenyl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3918936
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 3301651
N-(3-fluorophenyl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3928884
N-(2-chloro-4-fluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3995955
N-(4-fluoro-3-nitrophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417713
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 4238527
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 9067438
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4267605

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 4317308) is 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is ZFQXJKJVTIEKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c1-10-13(6-3-7-14(10)22(24)25)19-15(23)9-27-17-21-20-16(26-17)11-4-2-5-12(18)8-11/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 388.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 4317308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).