2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide

C15H21N3O3S — CID 82151242

IUPAC2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide
SMILESNC(=S)Cn1cccc(OCCC(=O)N2CCCCC2)c1=O
InChIInChI=1S/C15H21N3O3S/c16-13(22)11-18-9-4-5-12(15(18)20)21-10-6-14(19)17-7-2-1-3-8-17/h4-5,9H,1-3,6-8,10-11H2,(H2,16,22)
InChIKeyRTGHEDSWJUTELN-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.92
Rot. Bonds6

About 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide

2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide (PubChem CID 82151242) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide.

Molecular Properties

Compound Name2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide
PubChem CID82151242
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide
SMILESNC(=S)Cn1cccc(OCCC(=O)N2CCCCC2)c1=O
InChIInChI=1S/C15H21N3O3S/c16-13(22)11-18-9-4-5-12(15(18)20)21-10-6-14(19)17-7-2-1-3-8-17/h4-5,9H,1-3,6-8,10-11H2,(H2,16,22)
InChIKeyRTGHEDSWJUTELN-UHFFFAOYSA-N
XLogP0.92
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.92
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-(2-oxo-2-pyrrolidin-1-ylethoxy)-1-pyridinyl]ethanethioamide
CID 82151244
2-(3-methoxy-2-oxo-1-pyridinyl)ethanethioamide
CID 82151240
1-(3-hydroxypropyl)-3-(3-morpholin-4-yl-3-oxopropoxy)pyridin-2-one
CID 94757527
3-(3-methylbutoxy)-1-(2-oxo-2-piperazin-1-ylethyl)pyridin-2-one
CID 94758661
2-(3-oxo-3-piperazin-1-ylpropoxy)benzamide
CID 62543936
2-methyl-3-[2-oxo-3-(2-piperidin-1-ylethoxy)-1-pyridinyl]propanethioamide
CID 82151752
(3R)-1-[3-(2,3-dichlorophenoxy)propanoyl]piperidine-3-carboxamide
CID 95293794
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307
3-amino-1-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 4740257
2-[3-(3-hydroxypropoxy)-2-oxo-1-pyridinyl]acetic acid
CID 82056097
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide?
The IUPAC name of 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide (CID 82151242) is 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide.
What is the SMILES notation for 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide?
The canonical SMILES for 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide is NC(=S)Cn1cccc(OCCC(=O)N2CCCCC2)c1=O.
What is the InChIKey of 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide?
The InChIKey is RTGHEDSWJUTELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c16-13(22)11-18-9-4-5-12(15(18)20)21-10-6-14(19)17-7-2-1-3-8-17/h4-5,9H,1-3,6-8,10-11H2,(H2,16,22).
What are the key properties of 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide?
2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide has a molecular weight of 323.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(3-oxo-3-piperidin-1-ylpropoxy)-1-pyridinyl]ethanethioamide is sourced from PubChem (CID 82151242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).