2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide

C16H25N3O2S — CID 82151752

IUPAC2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide
SMILESCC(Cn1cccc(OCCN2CCCCC2)c1=O)C(N)=S
InChIInChI=1S/C16H25N3O2S/c1-13(15(17)22)12-19-9-5-6-14(16(19)20)21-11-10-18-7-3-2-4-8-18/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H2,17,22)
InChIKeySDTKTRFSFAIGBW-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.64
Rot. Bonds7

About 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide

2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide (PubChem CID 82151752) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide
PubChem CID82151752
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide
SMILESCC(Cn1cccc(OCCN2CCCCC2)c1=O)C(N)=S
InChIInChI=1S/C16H25N3O2S/c1-13(15(17)22)12-19-9-5-6-14(16(19)20)21-11-10-18-7-3-2-4-8-18/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H2,17,22)
InChIKeySDTKTRFSFAIGBW-UHFFFAOYSA-N
XLogP1.64
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]propanethioamide
CID 82151747
N-(2-aminoethyl)-3-[2-oxo-3-(2-pyrrolidin-1-ylethoxy)-1-pyridinyl]propanamide
CID 94758231
2-methyl-2-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanoic acid
CID 94745942
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide
CID 82151242
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
1-(2-hydroxyethyl)-3-(2-morpholin-4-ylethoxy)pyridin-2-one
CID 82150749
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2-ethyl-5-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 43985507
2-(2-methoxyethyl)-5-(2-piperidin-1-ylethoxy)isoquinolin-1-one
CID 43985596
3-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-2-one
CID 82056047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide?
The IUPAC name of 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide (CID 82151752) is 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide.
What is the SMILES notation for 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide?
The canonical SMILES for 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide is CC(Cn1cccc(OCCN2CCCCC2)c1=O)C(N)=S.
What is the InChIKey of 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide?
The InChIKey is SDTKTRFSFAIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-13(15(17)22)12-19-9-5-6-14(16(19)20)21-11-10-18-7-3-2-4-8-18/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H2,17,22).
What are the key properties of 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide?
2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide has a molecular weight of 323.46 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide is sourced from PubChem (CID 82151752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).