1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine

C18H22FN3S — CID 57401706

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine
SMILESFc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C18H22FN3S/c19-16-5-7-17(8-6-16)23-15-3-10-21-11-13-22(14-12-21)18-4-1-2-9-20-18/h1-2,4-9H,3,10-15H2
InChIKeyIESJRUUOIHDONG-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine

1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine (PubChem CID 57401706) has the molecular formula C18H22FN3S and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine
PubChem CID57401706
Molecular FormulaC18H22FN3S
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine
SMILESFc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C18H22FN3S/c19-16-5-7-17(8-6-16)23-15-3-10-21-11-13-22(14-12-21)18-4-1-2-9-20-18/h1-2,4-9H,3,10-15H2
InChIKeyIESJRUUOIHDONG-UHFFFAOYSA-N
XLogP3.53
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine (CID 57401706) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine is Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine?
The InChIKey is IESJRUUOIHDONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S/c19-16-5-7-17(8-6-16)23-15-3-10-21-11-13-22(14-12-21)18-4-1-2-9-20-18/h1-2,4-9H,3,10-15H2.
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine has a molecular weight of 331.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 57401706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).