3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one

C12H14N4O2 — CID 79893578

IUPAC3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one
SMILESNc1ccc2nc(NC3CCCNC3=O)oc2c1
InChIInChI=1S/C12H14N4O2/c13-7-3-4-8-10(6-7)18-12(15-8)16-9-2-1-5-14-11(9)17/h3-4,6,9H,1-2,5,13H2,(H,14,17)(H,15,16)
InChIKeyPUUFTVWFKNKWMS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.10
Rot. Bonds2

About 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one

3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one (PubChem CID 79893578) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one
PubChem CID79893578
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one
SMILESNc1ccc2nc(NC3CCCNC3=O)oc2c1
InChIInChI=1S/C12H14N4O2/c13-7-3-4-8-10(6-7)18-12(15-8)16-9-2-1-5-14-11(9)17/h3-4,6,9H,1-2,5,13H2,(H,14,17)(H,15,16)
InChIKeyPUUFTVWFKNKWMS-UHFFFAOYSA-N
XLogP1.10
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one?
The IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one (CID 79893578) is 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one.
What is the SMILES notation for 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one?
The canonical SMILES for 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one is Nc1ccc2nc(NC3CCCNC3=O)oc2c1.
What is the InChIKey of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one?
The InChIKey is PUUFTVWFKNKWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-7-3-4-8-10(6-7)18-12(15-8)16-9-2-1-5-14-11(9)17/h3-4,6,9H,1-2,5,13H2,(H,14,17)(H,15,16).
What are the key properties of 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one?
3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzoxazol-2-yl)amino]piperidin-2-one is sourced from PubChem (CID 79893578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).