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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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).