N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine

C23H22FN3O — CID 89262591

IUPACN-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
SMILESC=CC(C)N(C)C(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C23H22FN3O/c1-5-16(2)27(4)17(3)23-25-22(26-28-23)20-13-11-18(12-14-20)9-10-19-7-6-8-21(24)15-19/h5-8,11-17H,1H2,2-4H3
InChIKeyBCFRDQNKDLLTOI-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.84
Rot. Bonds5

About N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine

N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine (PubChem CID 89262591) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine.

Molecular Properties

Compound NameN-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
PubChem CID89262591
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC NameN-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine
SMILESC=CC(C)N(C)C(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1
InChIInChI=1S/C23H22FN3O/c1-5-16(2)27(4)17(3)23-25-22(26-28-23)20-13-11-18(12-14-20)9-10-19-7-6-8-21(24)15-19/h5-8,11-17H,1H2,2-4H3
InChIKeyBCFRDQNKDLLTOI-UHFFFAOYSA-N
XLogP4.84
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
CID 71618210
4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
CID 172984665
3-[4-(3-fluorophenyl)phenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 71088156
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 71618338
2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
CID 172952943
N-[1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 71062676
(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 162768019
1-ethenyl-4-[2-(3-fluorophenyl)ethynyl]benzene
CID 89140040
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
CID 71062604
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
CID 71062630

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine?
The IUPAC name of N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine (CID 89262591) is N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine.
What is the SMILES notation for N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine?
The canonical SMILES for N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine is C=CC(C)N(C)C(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cc2)no1.
What is the InChIKey of N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine?
The InChIKey is BCFRDQNKDLLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-5-16(2)27(4)17(3)23-25-22(26-28-23)20-13-11-18(12-14-20)9-10-19-7-6-8-21(24)15-19/h5-8,11-17H,1H2,2-4H3.
What are the key properties of N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine?
N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine has a molecular weight of 375.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N-methylbut-3-en-2-amine is sourced from PubChem (CID 89262591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).