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

C14H9FN4O4S — CID 16917522

IUPACN-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H9FN4O4S/c15-9-3-1-8(2-4-9)7-11-17-18-14(23-11)16-13(20)10-5-6-12(24-10)19(21)22/h1-6H,7H2,(H,16,18,20)
InChIKeyHINJGYNKNAJVML-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.02
Rot. Bonds5

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

N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 16917522) has the molecular formula C14H9FN4O4S and a molecular weight of 348.32 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID16917522
Molecular FormulaC14H9FN4O4S
Molecular Weight348.32 g/mol
Exact Mass348.03
IUPAC NameN-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESO=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H9FN4O4S/c15-9-3-1-8(2-4-9)7-11-17-18-14(23-11)16-13(20)10-5-6-12(24-10)19(21)22/h1-6H,7H2,(H,16,18,20)
InChIKeyHINJGYNKNAJVML-UHFFFAOYSA-N
XLogP3.02
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 16917522) is N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide is O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is HINJGYNKNAJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O4S/c15-9-3-1-8(2-4-9)7-11-17-18-14(23-11)16-13(20)10-5-6-12(24-10)19(21)22/h1-6H,7H2,(H,16,18,20).
What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 348.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 16917522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).