1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine

C12H19N3OS2 — CID 138603801

IUPAC1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine
SMILESCCOc1ccc(CN2CCN(SS)CC2)cn1
InChIInChI=1S/C12H19N3OS2/c1-2-16-12-4-3-11(9-13-12)10-14-5-7-15(18-17)8-6-14/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyFPASQQZVMHFSLI-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.09
Rot. Bonds5

About 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine

1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine (PubChem CID 138603801) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine
PubChem CID138603801
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine
SMILESCCOc1ccc(CN2CCN(SS)CC2)cn1
InChIInChI=1S/C12H19N3OS2/c1-2-16-12-4-3-11(9-13-12)10-14-5-7-15(18-17)8-6-14/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyFPASQQZVMHFSLI-UHFFFAOYSA-N
XLogP2.09
TPSA28.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine (CID 138603801) is 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine is CCOc1ccc(CN2CCN(SS)CC2)cn1.
What is the InChIKey of 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine?
The InChIKey is FPASQQZVMHFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-2-16-12-4-3-11(9-13-12)10-14-5-7-15(18-17)8-6-14/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine?
1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine has a molecular weight of 285.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-4-[(6-ethoxy-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 138603801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).