1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine

C13H20ClN3S — CID 56916820

IUPAC1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine
SMILESCSCCCN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H20ClN3S/c1-18-10-2-5-16-6-8-17(9-7-16)13-4-3-12(14)11-15-13/h3-4,11H,2,5-10H2,1H3
InChIKeyXOBGBAVILBZISL-UHFFFAOYSA-N
MW285.84 g/mol
LogP2.61
Rot. Bonds5

About 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine

1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine (PubChem CID 56916820) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine
PubChem CID56916820
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine
SMILESCSCCCN1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H20ClN3S/c1-18-10-2-5-16-6-8-17(9-7-16)13-4-3-12(14)11-15-13/h3-4,11H,2,5-10H2,1H3
InChIKeyXOBGBAVILBZISL-UHFFFAOYSA-N
XLogP2.61
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 52.61
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-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine (CID 56916820) is 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine is CSCCCN1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine?
The InChIKey is XOBGBAVILBZISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-18-10-2-5-16-6-8-17(9-7-16)13-4-3-12(14)11-15-13/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine?
1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine has a molecular weight of 285.84 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-4-(3-methylsulfanylpropyl)piperazine is sourced from PubChem (CID 56916820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).