N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide

C17H18FN3O3S — CID 109237368

IUPACN-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cncc(Nc2ccc(F)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FN3O3S/c1-21(16-6-7-25(23,24)11-16)17(22)12-8-15(10-19-9-12)20-14-4-2-13(18)3-5-14/h2-5,8-10,16,20H,6-7,11H2,1H3
InChIKeySKXROLXQUWMTED-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.22
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide (PubChem CID 109237368) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
PubChem CID109237368
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cncc(Nc2ccc(F)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18FN3O3S/c1-21(16-6-7-25(23,24)11-16)17(22)12-8-15(10-19-9-12)20-14-4-2-13(18)3-5-14/h2-5,8-10,16,20H,6-7,11H2,1H3
InChIKeySKXROLXQUWMTED-UHFFFAOYSA-N
XLogP2.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-N-tert-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-3,5-dicarboxamide
CID 109106531
3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 109106538
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-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109238164
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230266
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
5-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109237342
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 124985180

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide (CID 109237368) is N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide is CN(C(=O)c1cncc(Nc2ccc(F)cc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide?
The InChIKey is SKXROLXQUWMTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-21(16-6-7-25(23,24)11-16)17(22)12-8-15(10-19-9-12)20-14-4-2-13(18)3-5-14/h2-5,8-10,16,20H,6-7,11H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 109237368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).