3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

C13H15N3O3 — CID 34182716

IUPAC3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=C1CN(CCn2c(=O)oc3ccccc32)CCN1
InChIInChI=1S/C13H15N3O3/c17-12-9-15(6-5-14-12)7-8-16-10-3-1-2-4-11(10)19-13(16)18/h1-4H,5-9H2,(H,14,17)
InChIKeyPVHFUCKRVJIEFO-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.03
Rot. Bonds3

About 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 34182716) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID34182716
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESO=C1CN(CCn2c(=O)oc3ccccc32)CCN1
InChIInChI=1S/C13H15N3O3/c17-12-9-15(6-5-14-12)7-8-16-10-3-1-2-4-11(10)19-13(16)18/h1-4H,5-9H2,(H,14,17)
InChIKeyPVHFUCKRVJIEFO-UHFFFAOYSA-N
XLogP0.03
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 61345343
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
4-(1,3-benzoxazol-2-ylmethyl)piperazin-2-one
CID 9348529
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
3-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 77081794
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 10109945
3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34181421
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (CID 34182716) is 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is O=C1CN(CCn2c(=O)oc3ccccc32)CCN1.
What is the InChIKey of 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is PVHFUCKRVJIEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-12-9-15(6-5-14-12)7-8-16-10-3-1-2-4-11(10)19-13(16)18/h1-4H,5-9H2,(H,14,17).
What are the key properties of 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 261.28 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 34182716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).