3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide

C16H23N3O4S — CID 109106531

IUPAC3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide
SMILESCN(C(=O)c1cncc(C(=O)NC(C)(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)18-14(20)11-7-12(9-17-8-11)15(21)19(4)13-5-6-24(22,23)10-13/h7-9,13H,5-6,10H2,1-4H3,(H,18,20)
InChIKeyJXHJRGSLHLKJRH-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.87
Rot. Bonds3

About 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide

3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide (PubChem CID 109106531) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide
PubChem CID109106531
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide
SMILESCN(C(=O)c1cncc(C(=O)NC(C)(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)18-14(20)11-7-12(9-17-8-11)15(21)19(4)13-5-6-24(22,23)10-13/h7-9,13H,5-6,10H2,1-4H3,(H,18,20)
InChIKeyJXHJRGSLHLKJRH-UHFFFAOYSA-N
XLogP0.87
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carboxamide
CID 109238168
4-N-tert-butyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,4-dicarboxamide
CID 109088408
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109106538
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109237368
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230266
5-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237342
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
5-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237393
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109237364
2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 43410879
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109237153

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide (CID 109106531) is 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide is CN(C(=O)c1cncc(C(=O)NC(C)(C)C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide?
The InChIKey is JXHJRGSLHLKJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-16(2,3)18-14(20)11-7-12(9-17-8-11)15(21)19(4)13-5-6-24(22,23)10-13/h7-9,13H,5-6,10H2,1-4H3,(H,18,20).
What are the key properties of 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide?
3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide has a molecular weight of 353.44 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 109106531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).