3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one

C13H15N3O2 — CID 79602397

IUPAC3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one
SMILESCc1cccc2nc(CC3NCCNC3=O)oc12
InChIInChI=1S/C13H15N3O2/c1-8-3-2-4-9-12(8)18-11(16-9)7-10-13(17)15-6-5-14-10/h2-4,10,14H,5-7H2,1H3,(H,15,17)
InChIKeyGPIGLTLBLCUCOQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.77
Rot. Bonds2

About 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one

3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one (PubChem CID 79602397) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one
PubChem CID79602397
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one
SMILESCc1cccc2nc(CC3NCCNC3=O)oc12
InChIInChI=1S/C13H15N3O2/c1-8-3-2-4-9-12(8)18-11(16-9)7-10-13(17)15-6-5-14-10/h2-4,10,14H,5-7H2,1H3,(H,15,17)
InChIKeyGPIGLTLBLCUCOQ-UHFFFAOYSA-N
XLogP0.77
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one?
The IUPAC name of 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one (CID 79602397) is 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one is Cc1cccc2nc(CC3NCCNC3=O)oc12.
What is the InChIKey of 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one?
The InChIKey is GPIGLTLBLCUCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-3-2-4-9-12(8)18-11(16-9)7-10-13(17)15-6-5-14-10/h2-4,10,14H,5-7H2,1H3,(H,15,17).
What are the key properties of 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one?
3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one has a molecular weight of 245.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 79602397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).