3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide

C21H22ClN3O2 — CID 3576193

IUPAC3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide
SMILESCC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-21(2,3)15-9-7-14(8-10-15)20-24-19(27-25-20)12-11-18(26)23-17-6-4-5-16(22)13-17/h4-10,13H,11-12H2,1-3H3,(H,23,26)
InChIKeyVLVAYIINLIXGRU-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.26
Rot. Bonds5

About 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide

3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide (PubChem CID 3576193) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide
PubChem CID3576193
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide
SMILESCC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-21(2,3)15-9-7-14(8-10-15)20-24-19(27-25-20)12-11-18(26)23-17-6-4-5-16(22)13-17/h4-10,13H,11-12H2,1-3H3,(H,23,26)
InChIKeyVLVAYIINLIXGRU-UHFFFAOYSA-N
XLogP5.26
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide (CID 3576193) is 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide is CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide?
The InChIKey is VLVAYIINLIXGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-21(2,3)15-9-7-14(8-10-15)20-24-19(27-25-20)12-11-18(26)23-17-6-4-5-16(22)13-17/h4-10,13H,11-12H2,1-3H3,(H,23,26).
What are the key properties of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide?
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide has a molecular weight of 383.88 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 3576193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).