3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide

C14H12ClN3O2 — CID 18110149

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H12ClN3O2/c1-2-9-16-12(19)7-8-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2,(H,16,19)
InChIKeyYEGDZJGWURLYIZ-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.07
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide (PubChem CID 18110149) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
PubChem CID18110149
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H12ClN3O2/c1-2-9-16-12(19)7-8-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2,(H,16,19)
InChIKeyYEGDZJGWURLYIZ-UHFFFAOYSA-N
XLogP2.07
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)propyl]propanamide
CID 120828775
N-prop-2-ynyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46471626
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 110330836
N-[(4-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31064361
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 51219329
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803402
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86825780
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9270323
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]propanamide
CID 86805920

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide (CID 18110149) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide?
The InChIKey is YEGDZJGWURLYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-2-9-16-12(19)7-8-13-17-14(18-20-13)10-3-5-11(15)6-4-10/h1,3-6H,7-9H2,(H,16,19).
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide has a molecular weight of 289.72 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 18110149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).