(4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone

C21H25NO2S — CID 129225711

IUPAC(4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)C1(Cc2ccccc2)CCNCC1
InChIInChI=1S/C21H25NO2S/c1-24-19-14-17(25-2)8-9-18(19)20(23)21(10-12-22-13-11-21)15-16-6-4-3-5-7-16/h3-9,14,22H,10-13,15H2,1-2H3
InChIKeyFZEOSGTZXOCFCY-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.21
Rot. Bonds6

About (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone

(4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 129225711) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID129225711
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)C1(Cc2ccccc2)CCNCC1
InChIInChI=1S/C21H25NO2S/c1-24-19-14-17(25-2)8-9-18(19)20(23)21(10-12-22-13-11-21)15-16-6-4-3-5-7-16/h3-9,14,22H,10-13,15H2,1-2H3
InChIKeyFZEOSGTZXOCFCY-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 129225711) is (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)C1(Cc2ccccc2)CCNCC1.
What is the InChIKey of (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is FZEOSGTZXOCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-24-19-14-17(25-2)8-9-18(19)20(23)21(10-12-22-13-11-21)15-16-6-4-3-5-7-16/h3-9,14,22H,10-13,15H2,1-2H3.
What are the key properties of (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
(4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 355.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-4-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 129225711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).