1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone

C25H27NO2S — CID 2728123

IUPAC1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
SMILESCOc1ccccc1C1CCN(C(=O)CSCc2cccc3ccccc23)CC1
InChIInChI=1S/C25H27NO2S/c1-28-24-12-5-4-11-23(24)20-13-15-26(16-14-20)25(27)18-29-17-21-9-6-8-19-7-2-3-10-22(19)21/h2-12,20H,13-18H2,1H3
InChIKeyQKMMKYJSORKWKO-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.49
Rot. Bonds6

About 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone

1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone (PubChem CID 2728123) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
PubChem CID2728123
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
SMILESCOc1ccccc1C1CCN(C(=O)CSCc2cccc3ccccc23)CC1
InChIInChI=1S/C25H27NO2S/c1-28-24-12-5-4-11-23(24)20-13-15-26(16-14-20)25(27)18-29-17-21-9-6-8-19-7-2-3-10-22(19)21/h2-12,20H,13-18H2,1H3
InChIKeyQKMMKYJSORKWKO-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone (CID 2728123) is 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone is COc1ccccc1C1CCN(C(=O)CSCc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
The InChIKey is QKMMKYJSORKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-28-24-12-5-4-11-23(24)20-13-15-26(16-14-20)25(27)18-29-17-21-9-6-8-19-7-2-3-10-22(19)21/h2-12,20H,13-18H2,1H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone?
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone has a molecular weight of 405.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 2728123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).