2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone

C21H25NOS — CID 10020103

IUPAC2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
InChIKeyCQTIFTMVBRSADW-UHFFFAOYSA-N
MW339.50 g/mol
LogP4.89
Rot. Bonds6

About 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 10020103) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID10020103
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
InChIKeyCQTIFTMVBRSADW-UHFFFAOYSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 10020103) is 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is CQTIFTMVBRSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NOS/c1-24-20-9-7-19(8-10-20)21(23)15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 339.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 10020103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).