N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

C12H22N2O2S — CID 107769489

IUPACN-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C12H22N2O2S/c1-9(15)13-10(8-17)11(16)14-6-4-12(2,3)5-7-14/h10,17H,4-8H2,1-3H3,(H,13,15)
InChIKeyYJAUAFUMDIFIME-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.07
Rot. Bonds3

About N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide

N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (PubChem CID 107769489) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
PubChem CID107769489
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CS)C(=O)N1CCC(C)(C)CC1
InChIInChI=1S/C12H22N2O2S/c1-9(15)13-10(8-17)11(16)14-6-4-12(2,3)5-7-14/h10,17H,4-8H2,1-3H3,(H,13,15)
InChIKeyYJAUAFUMDIFIME-UHFFFAOYSA-N
XLogP1.07
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide (CID 107769489) is N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is CC(=O)NC(CS)C(=O)N1CCC(C)(C)CC1.
What is the InChIKey of N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
The InChIKey is YJAUAFUMDIFIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-9(15)13-10(8-17)11(16)14-6-4-12(2,3)5-7-14/h10,17H,4-8H2,1-3H3,(H,13,15).
What are the key properties of N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide?
N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide has a molecular weight of 258.39 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,4-dimethylpiperidin-1-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 107769489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).