2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C17H19N3OS — CID 895068

IUPAC2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19N3OS/c21-17(14-22-15-6-2-1-3-7-15)20-12-10-19(11-13-20)16-8-4-5-9-18-16/h1-9H,10-14H2
InChIKeyZRBINTUCLIFRCA-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.52
Rot. Bonds4

About 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 895068) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID895068
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19N3OS/c21-17(14-22-15-6-2-1-3-7-15)20-12-10-19(11-13-20)16-8-4-5-9-18-16/h1-9H,10-14H2
InChIKeyZRBINTUCLIFRCA-UHFFFAOYSA-N
XLogP2.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 895068) is 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CSc1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZRBINTUCLIFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-17(14-22-15-6-2-1-3-7-15)20-12-10-19(11-13-20)16-8-4-5-9-18-16/h1-9H,10-14H2.
What are the key properties of 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 313.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 895068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).