1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

C18H21FN4O — CID 120866023

IUPAC1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2cc(C)n(-c3ccc(F)cc3)c2C)n1
InChIInChI=1S/C18H21FN4O/c1-11(20-4)9-17-21-18(24-22-17)16-10-12(2)23(13(16)3)15-7-5-14(19)6-8-15/h5-8,10-11,20H,9H2,1-4H3
InChIKeyIKSJWLBSVYJZFP-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.43
Rot. Bonds5

About 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine

1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120866023) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120866023
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2cc(C)n(-c3ccc(F)cc3)c2C)n1
InChIInChI=1S/C18H21FN4O/c1-11(20-4)9-17-21-18(24-22-17)16-10-12(2)23(13(16)3)15-7-5-14(19)6-8-15/h5-8,10-11,20H,9H2,1-4H3
InChIKeyIKSJWLBSVYJZFP-UHFFFAOYSA-N
XLogP3.43
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865426
1-[5-[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866927
1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867125
6-fluoro-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-1H-quinolin-2-one
CID 120868902
7-fluoro-4-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-1H-quinolin-2-one
CID 120869346
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
1-[5-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867390
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866174
N-methyl-1-[5-(4-methyl-1H-pyrrol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 137076810
1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867055
1-[5-(5-fluoro-3-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868947

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120866023) is 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(-c2cc(C)n(-c3ccc(F)cc3)c2C)n1.
What is the InChIKey of 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is IKSJWLBSVYJZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-11(20-4)9-17-21-18(24-22-17)16-10-12(2)23(13(16)3)15-7-5-14(19)6-8-15/h5-8,10-11,20H,9H2,1-4H3.
What are the key properties of 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 328.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120866023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).