2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide

C14H12FN3O3 — CID 100644076

IUPAC2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1nc(COc2cccc(F)c2)no1
InChIInChI=1S/C14H12FN3O3/c1-2-6-16-13(19)8-14-17-12(18-21-14)9-20-11-5-3-4-10(15)7-11/h1,3-5,7H,6,8-9H2,(H,16,19)
InChIKeySHEQLUIFIFSSHE-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.08
Rot. Bonds6

About 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide

2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide (PubChem CID 100644076) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide
PubChem CID100644076
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cc1nc(COc2cccc(F)c2)no1
InChIInChI=1S/C14H12FN3O3/c1-2-6-16-13(19)8-14-17-12(18-21-14)9-20-11-5-3-4-10(15)7-11/h1,3-5,7H,6,8-9H2,(H,16,19)
InChIKeySHEQLUIFIFSSHE-UHFFFAOYSA-N
XLogP1.08
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120893766
1-cyclopropyl-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 120893699
2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 120893665
N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 120893632
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenol
CID 61497436
2-[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]acetic acid
CID 61495355
5-cyclopropyl-3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 63861878
N-[4-(3-fluorophenoxy)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55908467
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893768
3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 29130987
1-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 120893671

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide (CID 100644076) is 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)Cc1nc(COc2cccc(F)c2)no1.
What is the InChIKey of 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide?
The InChIKey is SHEQLUIFIFSSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-2-6-16-13(19)8-14-17-12(18-21-14)9-20-11-5-3-4-10(15)7-11/h1,3-5,7H,6,8-9H2,(H,16,19).
What are the key properties of 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide?
2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide has a molecular weight of 289.27 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 100644076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).