4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde

C12H20N2O2S — CID 110850174

IUPAC4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CC2CCSCC2)CC1
InChIInChI=1S/C12H20N2O2S/c15-10-13-3-5-14(6-4-13)12(16)9-11-1-7-17-8-2-11/h10-11H,1-9H2
InChIKeyHHJAZPSYWTYXSJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.82
Rot. Bonds3

About 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde

4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde (PubChem CID 110850174) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
PubChem CID110850174
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CC2CCSCC2)CC1
InChIInChI=1S/C12H20N2O2S/c15-10-13-3-5-14(6-4-13)12(16)9-11-1-7-17-8-2-11/h10-11H,1-9H2
InChIKeyHHJAZPSYWTYXSJ-UHFFFAOYSA-N
XLogP0.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopentylacetyl)piperazine-1-carbaldehyde
CID 110850251
4-[2-(thian-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850176
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid
CID 83145290
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 110854887
2-cyclopropyl-1-(1,2,5-dithiazepan-5-yl)ethanone
CID 130723803
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
CID 114801753
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 83145896
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
CID 83138227
4-[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108942693
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
CID 110854215
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911

Frequently Asked Questions

What is the IUPAC name of 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde (CID 110850174) is 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CC2CCSCC2)CC1.
What is the InChIKey of 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is HHJAZPSYWTYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c15-10-13-3-5-14(6-4-13)12(16)9-11-1-7-17-8-2-11/h10-11H,1-9H2.
What are the key properties of 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde?
4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 256.37 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110850174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).