3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide

C17H23N3O3S — CID 142066386

IUPAC3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide
SMILESCC(=O)NCCSCC(CC(=O)N(C)C)C(=C=O)c1cccnc1
InChIInChI=1S/C17H23N3O3S/c1-13(22)19-7-8-24-12-15(9-17(23)20(2)3)16(11-21)14-5-4-6-18-10-14/h4-6,10,15H,7-9,12H2,1-3H3,(H,19,22)
InChIKeyOGYVNICWHWMCFV-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.26
Rot. Bonds9

About 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide

3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide (PubChem CID 142066386) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide.

Molecular Properties

Compound Name3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide
PubChem CID142066386
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide
SMILESCC(=O)NCCSCC(CC(=O)N(C)C)C(=C=O)c1cccnc1
InChIInChI=1S/C17H23N3O3S/c1-13(22)19-7-8-24-12-15(9-17(23)20(2)3)16(11-21)14-5-4-6-18-10-14/h4-6,10,15H,7-9,12H2,1-3H3,(H,19,22)
InChIKeyOGYVNICWHWMCFV-UHFFFAOYSA-N
XLogP1.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[acetyl(cyclohexyl)amino]ethylsulfanylmethyl]-N,N-dimethyl-4-oxo-4-pyridin-3-ylbutanamide
CID 21340887
4-oxo-3-[2-(phenylcarbamoylamino)ethylsulfanylmethyl]-4-pyridin-3-ylbutanoic acid
CID 10271552
2-[2-[(2-cyclohexylacetyl)amino]ethylsulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 139950309
3-[2-acetamidoethyl(pyridine-3-carbonyl)amino]propanoic acid
CID 82325412
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
2-amino-N-[2-[2-(2-oxo-2-piperidin-1-ylethyl)-3-pyridin-3-ylbut-3-enyl]sulfanylethyl]acetamide
CID 142066381
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
4-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]benzamide
CID 21340905
3-[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylmethyl]-4-oxo-4-pyridin-3-ylbutanoic acid
CID 10292464
5-fluoro-N-[2-[4-oxo-4-piperidin-1-yl-2-(pyridine-3-carbonyl)butyl]sulfanylethyl]cyclohepta-1,4,6-triene-1-carboxamide
CID 142066395
N-[[4-[(pyridine-3-carbonylamino)carbamoyl]phenyl]methyl]acetamide
CID 32688575

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide?
The IUPAC name of 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide (CID 142066386) is 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide.
What is the SMILES notation for 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide?
The canonical SMILES for 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide is CC(=O)NCCSCC(CC(=O)N(C)C)C(=C=O)c1cccnc1.
What is the InChIKey of 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide?
The InChIKey is OGYVNICWHWMCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(22)19-7-8-24-12-15(9-17(23)20(2)3)16(11-21)14-5-4-6-18-10-14/h4-6,10,15H,7-9,12H2,1-3H3,(H,19,22).
What are the key properties of 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide?
3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide has a molecular weight of 349.46 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethylsulfanylmethyl)-N,N-dimethyl-5-oxo-4-pyridin-3-ylpent-4-enamide is sourced from PubChem (CID 142066386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).