2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C18H21N3OS — CID 974706

IUPAC2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-15-5-7-16(8-6-15)23-14-18(22)21-12-10-20(11-13-21)17-4-2-3-9-19-17/h2-9H,10-14H2,1H3
InChIKeyHBPYQSRCGGWQMK-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.83
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 974706) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID974706
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(SCC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-15-5-7-16(8-6-15)23-14-18(22)21-12-10-20(11-13-21)17-4-2-3-9-19-17/h2-9H,10-14H2,1H3
InChIKeyHBPYQSRCGGWQMK-UHFFFAOYSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 974706) is 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(SCC(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is HBPYQSRCGGWQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-15-5-7-16(8-6-15)23-14-18(22)21-12-10-20(11-13-21)17-4-2-3-9-19-17/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 327.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 974706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).