3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide

C20H20FN5O3 — CID 55407391

IUPAC3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C20H20FN5O3/c1-13-2-8-16(9-3-13)22-12-18(28)25-24-17(27)10-11-19-23-20(26-29-19)14-4-6-15(21)7-5-14/h2-9,22H,10-12H2,1H3,(H,24,27)(H,25,28)
InChIKeyBKFJMHYKFBKMDO-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.38
Rot. Bonds7

About 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide (PubChem CID 55407391) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide
PubChem CID55407391
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C20H20FN5O3/c1-13-2-8-16(9-3-13)22-12-18(28)25-24-17(27)10-11-19-23-20(26-29-19)14-4-6-15(21)7-5-14/h2-9,22H,10-12H2,1H3,(H,24,27)(H,25,28)
InChIKeyBKFJMHYKFBKMDO-UHFFFAOYSA-N
XLogP2.38
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2-methylfuran-3-carbohydrazide
CID 9326628
N'-[2-(2,4-dimethylanilino)acetyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
CID 56503123
N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9277215
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-yloxyphenyl)propanamide
CID 110330770
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 9257330
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262
3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 16616471
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide?
The IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide (CID 55407391) is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide is Cc1ccc(NCC(=O)NNC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide?
The InChIKey is BKFJMHYKFBKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-13-2-8-16(9-3-13)22-12-18(28)25-24-17(27)10-11-19-23-20(26-29-19)14-4-6-15(21)7-5-14/h2-9,22H,10-12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide?
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide has a molecular weight of 397.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-[2-(4-methylanilino)acetyl]propanehydrazide is sourced from PubChem (CID 55407391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).