2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone

C21H28N2O2S — CID 118770423

IUPAC2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
SMILESCc1cc(C)c2c(CC(=O)N3CCC(N4CCSCC4)CC3)coc2c1
InChIInChI=1S/C21H28N2O2S/c1-15-11-16(2)21-17(14-25-19(21)12-15)13-20(24)23-5-3-18(4-6-23)22-7-9-26-10-8-22/h11-12,14,18H,3-10,13H2,1-2H3
InChIKeyCPBZFEWEEYMSNJ-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.63
Rot. Bonds3

About 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone

2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone (PubChem CID 118770423) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
PubChem CID118770423
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
SMILESCc1cc(C)c2c(CC(=O)N3CCC(N4CCSCC4)CC3)coc2c1
InChIInChI=1S/C21H28N2O2S/c1-15-11-16(2)21-17(14-25-19(21)12-15)13-20(24)23-5-3-18(4-6-23)22-7-9-26-10-8-22/h11-12,14,18H,3-10,13H2,1-2H3
InChIKeyCPBZFEWEEYMSNJ-UHFFFAOYSA-N
XLogP3.63
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 18859351
4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342765
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 154901400
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 119069770
2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 18871909
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 164692964
7-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175645876
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92601018
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 51152741
N-[2-(4,6-dimethyl-1-benzofuran-3-yl)ethyl]cyclopropanamine
CID 81047329
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(2,4-dimethylphenyl)acetamide
CID 5118725

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone (CID 118770423) is 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone is Cc1cc(C)c2c(CC(=O)N3CCC(N4CCSCC4)CC3)coc2c1.
What is the InChIKey of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is CPBZFEWEEYMSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-11-16(2)21-17(14-25-19(21)12-15)13-20(24)23-5-3-18(4-6-23)22-7-9-26-10-8-22/h11-12,14,18H,3-10,13H2,1-2H3.
What are the key properties of 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone?
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 372.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 118770423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).