4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde

C16H16ClN3O3 — CID 3555310

IUPAC4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C16H16ClN3O3/c1-11-14(16(22)20-8-6-19(10-21)7-9-20)15(18-23-11)12-4-2-3-5-13(12)17/h2-5,10H,6-9H2,1H3
InChIKeyGQMAHGFQPXNPFP-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.22
Rot. Bonds3

About 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde

4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 3555310) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID3555310
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C16H16ClN3O3/c1-11-14(16(22)20-8-6-19(10-21)7-9-20)15(18-23-11)12-4-2-3-5-13(12)17/h2-5,10H,6-9H2,1H3
InChIKeyGQMAHGFQPXNPFP-UHFFFAOYSA-N
XLogP2.22
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.22
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

Nucleozin
CID 2863945
5-methyl-3,6-diphenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 4250909
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-methylpiperazinyl ketone
CID 798832
N-[5-Methyl-3-O-tolyl-isoxazole-4-carboxylic acid amide] boronic acid
CID 2815
N-{[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]carbonyl}glycine
CID 426788
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
[3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl][2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl]methanone
CID 2797972
[3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-yl](1,4-thiazinan-4-yl)methanone
CID 2804980
[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 743794
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrolidin-1-ylmethanone
CID 822394
N4-azepan-1-yl-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2726141
5-methyl-3-phenyl-6-(p-[dimethylaminomethyl]phenyl)-isoxazolo[4,5-c]pyridin-4(5H)-one
CID 334509

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde (CID 3555310) is 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde is Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is GQMAHGFQPXNPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-11-14(16(22)20-8-6-19(10-21)7-9-20)15(18-23-11)12-4-2-3-5-13(12)17/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde?
4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 333.78 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 3555310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).