[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate

C17H25NO3S — CID 4226643

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CCCc1cccs1
InChIInChI=1S/C17H25NO3S/c1-13-6-3-7-14(2)18(13)16(19)12-21-17(20)10-4-8-15-9-5-11-22-15/h5,9,11,13-14H,3-4,6-8,10,12H2,1-2H3
InChIKeyWTYYWCGRAMVXGV-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.40
Rot. Bonds6

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 4226643) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID4226643
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CCCc1cccs1
InChIInChI=1S/C17H25NO3S/c1-13-6-3-7-14(2)18(13)16(19)12-21-17(20)10-4-8-15-9-5-11-22-15/h5,9,11,13-14H,3-4,6-8,10,12H2,1-2H3
InChIKeyWTYYWCGRAMVXGV-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6006873
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CID 45234796
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CID 71683936
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CID 91699179
CID 91699179
CID 91699180
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CID 91712214
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CID 91712215
CID 91712215

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 4226643) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate is CC1CCCC(C)N1C(=O)COC(=O)CCCc1cccs1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is WTYYWCGRAMVXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13-6-3-7-14(2)18(13)16(19)12-21-17(20)10-4-8-15-9-5-11-22-15/h5,9,11,13-14H,3-4,6-8,10,12H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 323.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4226643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).