4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one

C13H16N4O2 — CID 79964822

IUPAC4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H16N4O2/c1-8-13(18)15-4-5-17(8)7-12-16-10-6-9(14)2-3-11(10)19-12/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,18)
InChIKeyWNGYKPXTNPLAOO-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.73
Rot. Bonds2

About 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one

4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one (PubChem CID 79964822) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
PubChem CID79964822
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H16N4O2/c1-8-13(18)15-4-5-17(8)7-12-16-10-6-9(14)2-3-11(10)19-12/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,18)
InChIKeyWNGYKPXTNPLAOO-UHFFFAOYSA-N
XLogP0.73
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione
CID 79965003
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63595757
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959759
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 79964488
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79963974
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79964226
2-[4-[(5-amino-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]ethanol
CID 79964992
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79973306
1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
CID 79964658

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one (CID 79964822) is 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one?
The InChIKey is WNGYKPXTNPLAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-13(18)15-4-5-17(8)7-12-16-10-6-9(14)2-3-11(10)19-12/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,18).
What are the key properties of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one?
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one has a molecular weight of 260.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 79964822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).