5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one

C12H13N3O3 — CID 82062834

IUPAC5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)N1CCNCC1
InChIInChI=1S/C12H13N3O3/c16-11(15-5-3-13-4-6-15)8-1-2-10-9(7-8)14-12(17)18-10/h1-2,7,13H,3-6H2,(H,14,17)
InChIKeyUYMRZEMFBOTJMH-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.17
Rot. Bonds1

About 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one

5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 82062834) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID82062834
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)N1CCNCC1
InChIInChI=1S/C12H13N3O3/c16-11(15-5-3-13-4-6-15)8-1-2-10-9(7-8)14-12(17)18-10/h1-2,7,13H,3-6H2,(H,14,17)
InChIKeyUYMRZEMFBOTJMH-UHFFFAOYSA-N
XLogP0.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
5-[4-[(1R,2R)-2-hydroxycycloheptyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 167868688
N-(2,2-dimethylpropyl)-4-(2-oxo-3H-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxamide
CID 110812839
5-(8-oxo-2,7-diazaspiro[4.4]nonane-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 138999475
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 90053957
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610

Frequently Asked Questions

What is the IUPAC name of 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one (CID 82062834) is 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one is O=C(c1ccc2oc(=O)[nH]c2c1)N1CCNCC1.
What is the InChIKey of 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is UYMRZEMFBOTJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11(15-5-3-13-4-6-15)8-1-2-10-9(7-8)14-12(17)18-10/h1-2,7,13H,3-6H2,(H,14,17).
What are the key properties of 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 247.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82062834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).