1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone

C16H23NOS — CID 107029300

IUPAC1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCCC1(C)CCN(C(=O)Cc2ccc(S)cc2)CC1
InChIInChI=1S/C16H23NOS/c1-3-16(2)8-10-17(11-9-16)15(18)12-13-4-6-14(19)7-5-13/h4-7,19H,3,8-12H2,1-2H3
InChIKeyAKEWJDJHSWJZCJ-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone

1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone (PubChem CID 107029300) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
PubChem CID107029300
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone
SMILESCCC1(C)CCN(C(=O)Cc2ccc(S)cc2)CC1
InChIInChI=1S/C16H23NOS/c1-3-16(2)8-10-17(11-9-16)15(18)12-13-4-6-14(19)7-5-13/h4-7,19H,3,8-12H2,1-2H3
InChIKeyAKEWJDJHSWJZCJ-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
2-[4-(aminomethyl)phenyl]-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 55214674
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
1-(4-ethyl-3-methylpiperazin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107029838
2-(4-hydroxyphenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304431
1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione
CID 63163386
1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107028038
5-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65398575
N-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 80702262
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The IUPAC name of 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone (CID 107029300) is 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone is CCC1(C)CCN(C(=O)Cc2ccc(S)cc2)CC1.
What is the InChIKey of 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
The InChIKey is AKEWJDJHSWJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-3-16(2)8-10-17(11-9-16)15(18)12-13-4-6-14(19)7-5-13/h4-7,19H,3,8-12H2,1-2H3.
What are the key properties of 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone?
1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-methylpiperidin-1-yl)-2-(4-sulfanylphenyl)ethanone is sourced from PubChem (CID 107029300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).