1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine

C17H22N4O2S — CID 139939327

IUPAC1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine
SMILESCSc1ncccc1OCCOc1ncccc1N1CCNCC1
InChIInChI=1S/C17H22N4O2S/c1-24-17-15(5-3-7-20-17)22-12-13-23-16-14(4-2-6-19-16)21-10-8-18-9-11-21/h2-7,18H,8-13H2,1H3
InChIKeyPTVRWGPCUAUKKK-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.07
Rot. Bonds7

About 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine

1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine (PubChem CID 139939327) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine
PubChem CID139939327
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine
SMILESCSc1ncccc1OCCOc1ncccc1N1CCNCC1
InChIInChI=1S/C17H22N4O2S/c1-24-17-15(5-3-7-20-17)22-12-13-23-16-14(4-2-6-19-16)21-10-8-18-9-11-21/h2-7,18H,8-13H2,1H3
InChIKeyPTVRWGPCUAUKKK-UHFFFAOYSA-N
XLogP2.07
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine?
The IUPAC name of 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine (CID 139939327) is 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine.
What is the SMILES notation for 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine?
The canonical SMILES for 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine is CSc1ncccc1OCCOc1ncccc1N1CCNCC1.
What is the InChIKey of 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine?
The InChIKey is PTVRWGPCUAUKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-24-17-15(5-3-7-20-17)22-12-13-23-16-14(4-2-6-19-16)21-10-8-18-9-11-21/h2-7,18H,8-13H2,1H3.
What are the key properties of 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine?
1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine has a molecular weight of 346.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(2-methylsulfanyl-3-pyridinyl)oxy]ethoxy]-3-pyridinyl]piperazine is sourced from PubChem (CID 139939327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).