3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide

C18H22N4O2 — CID 38496583

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CCc1nc(C(C)(C)C)no1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)17-20-15(24-21-17)8-9-16(23)22(4)12-14-7-5-6-13(10-14)11-19/h5-7,10H,8-9,12H2,1-4H3
InChIKeyMRUUPSYKFZQRRR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.83
Rot. Bonds5

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide (PubChem CID 38496583) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
PubChem CID38496583
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CCc1nc(C(C)(C)C)no1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)17-20-15(24-21-17)8-9-16(23)22(4)12-14-7-5-6-13(10-14)11-19/h5-7,10H,8-9,12H2,1-4H3
InChIKeyMRUUPSYKFZQRRR-UHFFFAOYSA-N
XLogP2.83
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide (CID 38496583) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide is CN(Cc1cccc(C#N)c1)C(=O)CCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide?
The InChIKey is MRUUPSYKFZQRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)17-20-15(24-21-17)8-9-16(23)22(4)12-14-7-5-6-13(10-14)11-19/h5-7,10H,8-9,12H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide has a molecular weight of 326.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 38496583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).