1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone

C23H27NO3S — CID 25472870

IUPAC1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CSCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H27NO3S/c1-17-4-3-5-18(14-17)15-28-16-22(25)24-12-10-20(11-13-24)23(26)19-6-8-21(27-2)9-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKeyOQBNFUPLEVNHQD-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone

1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone (PubChem CID 25472870) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
PubChem CID25472870
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CSCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H27NO3S/c1-17-4-3-5-18(14-17)15-28-16-22(25)24-12-10-20(11-13-24)23(26)19-6-8-21(27-2)9-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKeyOQBNFUPLEVNHQD-UHFFFAOYSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
2-(3-methoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55955179
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
1-(4-benzoylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 51329229
3-(4-ethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 25474786
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
(4-methoxyphenyl)-[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25475118
(4-methoxyphenyl)-[1-(3-phenylmethoxybenzoyl)piperidin-4-yl]methanone
CID 25472791
[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 119276704
2-(4-ethylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25474322

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone (CID 25472870) is 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone is COc1ccc(C(=O)C2CCN(C(=O)CSCc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is OQBNFUPLEVNHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17-4-3-5-18(14-17)15-28-16-22(25)24-12-10-20(11-13-24)23(26)19-6-8-21(27-2)9-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 397.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 25472870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).