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

C17H13FN4O5S — CID 9458811

IUPAC2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O5S/c1-26-12-5-6-13(14(8-12)22(24)25)19-15(23)9-28-17-21-20-16(27-17)10-3-2-4-11(18)7-10/h2-8H,9H2,1H3,(H,19,23)
InChIKeyXKPWODUKRPCQCV-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.52
Rot. Bonds7

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

2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 9458811) has the molecular formula C17H13FN4O5S and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID9458811
Molecular FormulaC17H13FN4O5S
Molecular Weight404.38 g/mol
Exact Mass404.06
IUPAC Name2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O5S/c1-26-12-5-6-13(14(8-12)22(24)25)19-15(23)9-28-17-21-20-16(27-17)10-3-2-4-11(18)7-10/h2-8H,9H2,1H3,(H,19,23)
InChIKeyXKPWODUKRPCQCV-UHFFFAOYSA-N
XLogP3.52
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 9067438
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 4238527
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4317308
N-(4-fluoro-2-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556674
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2976492
N-(4-fluoro-2-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7373983
N-(2,4-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4023777
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3633665
N-(2-chloro-4-fluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3995955
N-(2,5-diethoxyphenyl)-2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4035892
N-(2,4-dimethoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2707033
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5109261

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 9458811) is 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccc(F)c3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is XKPWODUKRPCQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O5S/c1-26-12-5-6-13(14(8-12)22(24)25)19-15(23)9-28-17-21-20-16(27-17)10-3-2-4-11(18)7-10/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-(4-methoxy-2-nitrophenyl)acetamide?
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 404.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 9458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).