4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde

C14H17FN2O2S — CID 43909841

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CSCc2ccc(F)cc2)CC1
InChIInChI=1S/C14H17FN2O2S/c15-13-3-1-12(2-4-13)9-20-10-14(19)17-7-5-16(11-18)6-8-17/h1-4,11H,5-10H2
InChIKeyQDHXTIGILYHXRT-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.36
Rot. Bonds5

About 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde

4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde (PubChem CID 43909841) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde
PubChem CID43909841
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CSCc2ccc(F)cc2)CC1
InChIInChI=1S/C14H17FN2O2S/c15-13-3-1-12(2-4-13)9-20-10-14(19)17-7-5-16(11-18)6-8-17/h1-4,11H,5-10H2
InChIKeyQDHXTIGILYHXRT-UHFFFAOYSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde (CID 43909841) is 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CSCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde?
The InChIKey is QDHXTIGILYHXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c15-13-3-1-12(2-4-13)9-20-10-14(19)17-7-5-16(11-18)6-8-17/h1-4,11H,5-10H2.
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde?
4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde has a molecular weight of 296.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 43909841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).