6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one

C16H19N3O4 — CID 110400115

IUPAC6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C16H19N3O4/c1-2-3-14(20)18-6-8-19(9-7-18)15(21)11-4-5-12-13(10-11)23-16(22)17-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,22)
InChIKeyKDOLWZOUCYTPDM-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.21
Rot. Bonds3

About 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one

6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 110400115) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID110400115
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESCCCC(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C16H19N3O4/c1-2-3-14(20)18-6-8-19(9-7-18)15(21)11-4-5-12-13(10-11)23-16(22)17-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,22)
InChIKeyKDOLWZOUCYTPDM-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400173
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
6-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110815817
6-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110808610
6-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400153
3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carbonyl]benzonitrile
CID 110400135
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060
5-(4-pentanoylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110400181

Frequently Asked Questions

What is the IUPAC name of 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one (CID 110400115) is 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one is CCCC(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is KDOLWZOUCYTPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-3-14(20)18-6-8-19(9-7-18)15(21)11-4-5-12-13(10-11)23-16(22)17-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,22).
What are the key properties of 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one?
6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 317.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110400115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).