4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde

C17H19N3O3 — CID 110371629

IUPAC4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H19N3O3/c1-13-15(18-17(23-13)14-5-3-2-4-6-14)11-16(22)20-9-7-19(12-21)8-10-20/h2-6,12H,7-11H2,1H3
InChIKeyIHABOGDILSRVQY-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.49
Rot. Bonds4

About 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde

4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110371629) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID110371629
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde
SMILESCc1oc(-c2ccccc2)nc1CC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H19N3O3/c1-13-15(18-17(23-13)14-5-3-2-4-6-14)11-16(22)20-9-7-19(12-21)8-10-20/h2-6,12H,7-11H2,1H3
InChIKeyIHABOGDILSRVQY-UHFFFAOYSA-N
XLogP1.49
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.49
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

1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371
1-(4-aminopiperidin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 119374953
N,N-diethyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 55513764
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 31913134
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16962846
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
formic acid;2-[(3R,4S)-4-hydroxy-1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]pyrrolidin-3-yl]acetic acid
CID 155940487
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 16621803
1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119167546
2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 110371859
1-(4-acetylpiperazin-1-yl)-2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethanone
CID 110408743

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde (CID 110371629) is 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde is Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is IHABOGDILSRVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-13-15(18-17(23-13)14-5-3-2-4-6-14)11-16(22)20-9-7-19(12-21)8-10-20/h2-6,12H,7-11H2,1H3.
What are the key properties of 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde?
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 313.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110371629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).