4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione

C13H14N4O3 — CID 79965003

IUPAC4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H14N4O3/c1-7-13(19)16-11(18)5-17(7)6-12-15-9-4-8(14)2-3-10(9)20-12/h2-4,7H,5-6,14H2,1H3,(H,16,18,19)
InChIKeyCYJGLODVBLOVNR-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.26
Rot. Bonds2

About 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione

4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione (PubChem CID 79965003) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione
PubChem CID79965003
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C13H14N4O3/c1-7-13(19)16-11(18)5-17(7)6-12-15-9-4-8(14)2-3-10(9)20-12/h2-4,7H,5-6,14H2,1H3,(H,16,18,19)
InChIKeyCYJGLODVBLOVNR-UHFFFAOYSA-N
XLogP0.26
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 79964822
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 79964488
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79963974
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
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
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 115558977
2-(8-azaspiro[4.5]decan-8-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959976
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061590

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione (CID 79965003) is 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1Cc1nc2cc(N)ccc2o1.
What is the InChIKey of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione?
The InChIKey is CYJGLODVBLOVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7-13(19)16-11(18)5-17(7)6-12-15-9-4-8(14)2-3-10(9)20-12/h2-4,7H,5-6,14H2,1H3,(H,16,18,19).
What are the key properties of 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione?
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione has a molecular weight of 274.28 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 79965003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).