4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde

C14H15N3O3 — CID 110850189

IUPAC4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C14H15N3O3/c18-10-16-5-7-17(8-6-16)14(19)9-12-11-3-1-2-4-13(11)20-15-12/h1-4,10H,5-9H2
InChIKeyVPDWZTYXDISCOV-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.67
Rot. Bonds3

About 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde

4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110850189) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID110850189
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C14H15N3O3/c18-10-16-5-7-17(8-6-16)14(19)9-12-11-3-1-2-4-13(11)20-15-12/h1-4,10H,5-9H2
InChIKeyVPDWZTYXDISCOV-UHFFFAOYSA-N
XLogP0.67
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 163346761
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 56813264
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279113
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
2-(1,2-benzoxazol-3-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 46399691

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde (CID 110850189) is 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is VPDWZTYXDISCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-10-16-5-7-17(8-6-16)14(19)9-12-11-3-1-2-4-13(11)20-15-12/h1-4,10H,5-9H2.
What are the key properties of 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde?
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 273.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110850189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).