2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide

C17H32N2O2S — CID 11912445

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCSC
InChIInChI=1S/C17H32N2O2S/c1-6-13-12-19(16(21)17(2,3)4)9-7-14(13)11-15(20)18-8-10-22-5/h13-14H,6-12H2,1-5H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyCEEYGMIGBQWIIQ-KBPBESRZSA-N
MW328.52 g/mol
LogP2.78
Rot. Bonds6

About 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide (PubChem CID 11912445) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide
PubChem CID11912445
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide
SMILESCC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCSC
InChIInChI=1S/C17H32N2O2S/c1-6-13-12-19(16(21)17(2,3)4)9-7-14(13)11-15(20)18-8-10-22-5/h13-14H,6-12H2,1-5H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyCEEYGMIGBQWIIQ-KBPBESRZSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide (CID 11912445) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide is CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)NCCSC.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide?
The InChIKey is CEEYGMIGBQWIIQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-6-13-12-19(16(21)17(2,3)4)9-7-14(13)11-15(20)18-8-10-22-5/h13-14H,6-12H2,1-5H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide has a molecular weight of 328.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-ethylpiperidin-4-yl]-N-(2-methylsulfanylethyl)acetamide is sourced from PubChem (CID 11912445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).