2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide

C13H17N3O3S — CID 82151244

IUPAC2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide
SMILESNC(=S)Cn1cccc(OCC(=O)N2CCCC2)c1=O
InChIInChI=1S/C13H17N3O3S/c14-11(20)8-16-7-3-4-10(13(16)18)19-9-12(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H2,14,20)
InChIKeyHMKWYHDVGJTLFE-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.14
Rot. Bonds5

About 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide

2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide (PubChem CID 82151244) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide.

Molecular Properties

Compound Name2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide
PubChem CID82151244
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide
SMILESNC(=S)Cn1cccc(OCC(=O)N2CCCC2)c1=O
InChIInChI=1S/C13H17N3O3S/c14-11(20)8-16-7-3-4-10(13(16)18)19-9-12(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H2,14,20)
InChIKeyHMKWYHDVGJTLFE-UHFFFAOYSA-N
XLogP0.14
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.14
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-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide
CID 82151242
2-(3-methoxy-2-oxo-1-pyridinyl)ethanethioamide
CID 82151240
2-(2-amino-3-hydroxyphenoxy)-1-(azepan-1-yl)ethanone
CID 114764292
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
2-(2-amino-3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 114764422
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
CID 63336504
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide
CID 43246300

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide?
The IUPAC name of 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide (CID 82151244) is 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide.
What is the SMILES notation for 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide?
The canonical SMILES for 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide is NC(=S)Cn1cccc(OCC(=O)N2CCCC2)c1=O.
What is the InChIKey of 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide?
The InChIKey is HMKWYHDVGJTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-11(20)8-16-7-3-4-10(13(16)18)19-9-12(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H2,14,20).
What are the key properties of 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide?
2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide has a molecular weight of 295.36 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide is sourced from PubChem (CID 82151244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).