3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C16H19N3O3 — CID 9206469

IUPAC3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=C(C1CC1)N1CCN(Cn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C16H19N3O3/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-13-3-1-2-4-14(13)22-16(19)21/h1-4,12H,5-11H2
InChIKeyLTHDXPCCBNYRFE-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.11
Rot. Bonds3

About 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 9206469) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID9206469
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=C(C1CC1)N1CCN(Cn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C16H19N3O3/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-13-3-1-2-4-14(13)22-16(19)21/h1-4,12H,5-11H2
InChIKeyLTHDXPCCBNYRFE-UHFFFAOYSA-N
XLogP1.11
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzoxazol-2-one
CID 25377942
N'-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]cyclopentanecarbohydrazide
CID 75511657
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
N-(2-ethylphenyl)-2-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 8932847
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
6-chloro-3-[[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 60526702
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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 9206469) is 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is O=C(C1CC1)N1CCN(Cn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is LTHDXPCCBNYRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-13-3-1-2-4-14(13)22-16(19)21/h1-4,12H,5-11H2.
What are the key properties of 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 301.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9206469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).