3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide

C22H25FN4O2 — CID 55925508

IUPAC3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCCN(C)c3ccccc3)n2)cc1F
InChIInChI=1S/C22H25FN4O2/c1-16-9-10-17(15-19(16)23)22-25-21(29-26-22)12-11-20(28)24-13-6-14-27(2)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,24,28)
InChIKeyVQHJSZMPJCNJDC-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.76
Rot. Bonds9

About 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide (PubChem CID 55925508) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide
PubChem CID55925508
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCCN(C)c3ccccc3)n2)cc1F
InChIInChI=1S/C22H25FN4O2/c1-16-9-10-17(15-19(16)23)22-25-21(29-26-22)12-11-20(28)24-13-6-14-27(2)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,24,28)
InChIKeyVQHJSZMPJCNJDC-UHFFFAOYSA-N
XLogP3.76
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N-ethylanilino)propyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55924101
N-(3-aminopropyl)-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406192
N-(3-aminopropyl)-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119408374
N-[3-(N-methylanilino)propyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 86990282
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyphenyl)propanamide
CID 51089496
N-(3-aminopropyl)-N-benzyl-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 120648092
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 55925379
2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methylamino]ethanol
CID 111102002
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331338
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447019
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46684416

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide (CID 55925508) is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide.
What is the SMILES notation for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The canonical SMILES for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide is Cc1ccc(-c2noc(CCC(=O)NCCCN(C)c3ccccc3)n2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The InChIKey is VQHJSZMPJCNJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-16-9-10-17(15-19(16)23)22-25-21(29-26-22)12-11-20(28)24-13-6-14-27(2)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,24,28).
What are the key properties of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide?
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide has a molecular weight of 396.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(N-methylanilino)propyl]propanamide is sourced from PubChem (CID 55925508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).