5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one

C16H19N3O4 — CID 110799951

IUPAC5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C16H19N3O4/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-11-3-4-13-12(9-11)17-16(22)23-13/h3-4,9H,2,5-8,10H2,1H3,(H,17,22)
InChIKeySQAPKAHFNZKBBW-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.74
Rot. Bonds3

About 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one

5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 110799951) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID110799951
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C16H19N3O4/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-11-3-4-13-12(9-11)17-16(22)23-13/h3-4,9H,2,5-8,10H2,1H3,(H,17,22)
InChIKeySQAPKAHFNZKBBW-UHFFFAOYSA-N
XLogP0.74
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-morpholin-4-yl-2-oxoethyl)-3H-1,3-benzoxazol-2-one
CID 110773942
5-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]-3H-1,3-benzoxazol-2-one
CID 110803928
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
CID 110390420
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-3H-1,3-benzoxazol-2-one
CID 110390433
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propylpropanamide
CID 110390366
1-methyl-5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-indol-2-one
CID 110799888
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one (CID 110799951) is 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one is CCC(=O)N1CCN(C(=O)Cc2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SQAPKAHFNZKBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-11-3-4-13-12(9-11)17-16(22)23-13/h3-4,9H,2,5-8,10H2,1H3,(H,17,22).
What are the key properties of 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 317.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110799951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).