4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde

C17H21N3O5S — CID 21007449

IUPAC4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde
SMILESCC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CCN(C=O)CC3)c2)C1=O
InChIInChI=1S/C17H21N3O5S/c1-17(2)11-26(24,25)20(16(17)23)14-5-3-4-13(10-14)15(22)19-8-6-18(12-21)7-9-19/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyQBKRKABWZYPTLP-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.30
Rot. Bonds3

About 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde

4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde (PubChem CID 21007449) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde
PubChem CID21007449
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde
SMILESCC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CCN(C=O)CC3)c2)C1=O
InChIInChI=1S/C17H21N3O5S/c1-17(2)11-26(24,25)20(16(17)23)14-5-3-4-13(10-14)15(22)19-8-6-18(12-21)7-9-19/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyQBKRKABWZYPTLP-UHFFFAOYSA-N
XLogP0.30
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
N-(2,6-dimethylphenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997277
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(3-fluorophenyl)benzamide
CID 20997331
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
N,N-diethyl-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053776
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
N-(2-ethylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053802
3-(4-formylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109053757
(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 42228069
N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053836
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde (CID 21007449) is 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde is CC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CCN(C=O)CC3)c2)C1=O.
What is the InChIKey of 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde?
The InChIKey is QBKRKABWZYPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2)11-26(24,25)20(16(17)23)14-5-3-4-13(10-14)15(22)19-8-6-18(12-21)7-9-19/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde?
4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde has a molecular weight of 379.44 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 21007449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).