3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide

C24H28N4O3 — CID 1116731

IUPAC3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC(C)C)c3)o2)c1
InChIInChI=1S/C24H28N4O3/c1-15(2)11-21(29)25-19-9-5-7-17(13-19)23-27-28-24(31-23)18-8-6-10-20(14-18)26-22(30)12-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyQXUSECRREZCGON-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.37
Rot. Bonds8

About 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide

3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide (PubChem CID 1116731) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
PubChem CID1116731
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC(C)C)c3)o2)c1
InChIInChI=1S/C24H28N4O3/c1-15(2)11-21(29)25-19-9-5-7-17(13-19)23-27-28-24(31-23)18-8-6-10-20(14-18)26-22(30)12-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyQXUSECRREZCGON-UHFFFAOYSA-N
XLogP5.37
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide (CID 1116731) is 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide is CC(C)CC(=O)Nc1cccc(-c2nnc(-c3cccc(NC(=O)CC(C)C)c3)o2)c1.
What is the InChIKey of 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
The InChIKey is QXUSECRREZCGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15(2)11-21(29)25-19-9-5-7-17(13-19)23-27-28-24(31-23)18-8-6-10-20(14-18)26-22(30)12-16(3)4/h5-10,13-16H,11-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide?
3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide has a molecular weight of 420.51 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[5-[3-(3-methylbutanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide is sourced from PubChem (CID 1116731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).