5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one

C13H21N3O2 — CID 122557128

IUPAC5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one
SMILESCC(C)c1cc(CNC2CCNC(=O)CC2)no1
InChIInChI=1S/C13H21N3O2/c1-9(2)12-7-11(16-18-12)8-15-10-3-4-13(17)14-6-5-10/h7,9-10,15H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyHZFZUTFRLOGEIU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.56
Rot. Bonds4

About 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one

5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one (PubChem CID 122557128) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one
PubChem CID122557128
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one
SMILESCC(C)c1cc(CNC2CCNC(=O)CC2)no1
InChIInChI=1S/C13H21N3O2/c1-9(2)12-7-11(16-18-12)8-15-10-3-4-13(17)14-6-5-10/h7,9-10,15H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyHZFZUTFRLOGEIU-UHFFFAOYSA-N
XLogP1.56
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one?
The IUPAC name of 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one (CID 122557128) is 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one.
What is the SMILES notation for 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one?
The canonical SMILES for 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one is CC(C)c1cc(CNC2CCNC(=O)CC2)no1.
What is the InChIKey of 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one?
The InChIKey is HZFZUTFRLOGEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)12-7-11(16-18-12)8-15-10-3-4-13(17)14-6-5-10/h7,9-10,15H,3-6,8H2,1-2H3,(H,14,17).
What are the key properties of 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one?
5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-propan-2-yl-1,2-oxazol-3-yl)methylamino]azepan-2-one is sourced from PubChem (CID 122557128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).