4-(thiane-2-carbonyl)piperazine-1-carbaldehyde

C11H18N2O2S — CID 110850168

IUPAC4-(thiane-2-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCCCS2)CC1
InChIInChI=1S/C11H18N2O2S/c14-9-12-4-6-13(7-5-12)11(15)10-3-1-2-8-16-10/h9-10H,1-8H2
InChIKeyWLJZARSAWFLUKQ-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.57
Rot. Bonds2

About 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde

4-(thiane-2-carbonyl)piperazine-1-carbaldehyde (PubChem CID 110850168) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(thiane-2-carbonyl)piperazine-1-carbaldehyde
PubChem CID110850168
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name4-(thiane-2-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CCCCS2)CC1
InChIInChI=1S/C11H18N2O2S/c14-9-12-4-6-13(7-5-12)11(15)10-3-1-2-8-16-10/h9-10H,1-8H2
InChIKeyWLJZARSAWFLUKQ-UHFFFAOYSA-N
XLogP0.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

piperidin-1-yl(thian-2-yl)methanone
CID 80596392
2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid
CID 80594583
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049
[4-(methylamino)piperidin-1-yl]-(thiolan-2-yl)methanone
CID 119560753
[4-(cyclopropylmethylamino)piperidin-1-yl]-(thian-2-yl)methanone
CID 115307101
[4-(2-hydroxyethoxy)piperidin-1-yl]-(thian-2-yl)methanone
CID 82691873
[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[4-(furan-2-carbonyl)piperazin-1-yl]-(thian-2-yl)methanone
CID 110854742
[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595887
[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
CID 130531474
4-[2-(4-formylpiperazine-1-carbonyl)cyclopropanecarbonyl]piperazine-1-carbaldehyde
CID 109134481
[4-(3-chlorophenyl)piperazin-1-yl]-(thian-2-yl)methanone
CID 110854479

Frequently Asked Questions

What is the IUPAC name of 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde (CID 110850168) is 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CCCCS2)CC1.
What is the InChIKey of 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is WLJZARSAWFLUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c14-9-12-4-6-13(7-5-12)11(15)10-3-1-2-8-16-10/h9-10H,1-8H2.
What are the key properties of 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde?
4-(thiane-2-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 242.34 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiane-2-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110850168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).