6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide

C18H18FN3O4S — CID 109097820

IUPAC6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H18FN3O4S/c19-13-6-4-12(5-7-13)10-20-17(23)15-2-1-3-16(22-15)18(24)21-14-8-9-27(25,26)11-14/h1-7,14H,8-11H2,(H,20,23)(H,21,24)
InChIKeyPSRRMYRNOZWTAB-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.07
Rot. Bonds5

About 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide

6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide (PubChem CID 109097820) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
PubChem CID109097820
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H18FN3O4S/c19-13-6-4-12(5-7-13)10-20-17(23)15-2-1-3-16(22-15)18(24)21-14-8-9-27(25,26)11-14/h1-7,14H,8-11H2,(H,20,23)(H,21,24)
InChIKeyPSRRMYRNOZWTAB-UHFFFAOYSA-N
XLogP1.07
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097427
6-N-cyclohexyl-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109095286
6-N-(1,1-dioxothiolan-3-yl)-2-N-(furan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109097102
5-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109189604
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348391
2-N-[(4-chlorophenyl)methyl]-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093837
6-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109094612
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
6-N-cyclopropyl-2-N-[(4-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109093839
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
6-N-(1,1-dioxothiolan-3-yl)-2-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109098728

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide (CID 109097820) is 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide is O=C(NCc1ccc(F)cc1)c1cccc(C(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide?
The InChIKey is PSRRMYRNOZWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c19-13-6-4-12(5-7-13)10-20-17(23)15-2-1-3-16(22-15)18(24)21-14-8-9-27(25,26)11-14/h1-7,14H,8-11H2,(H,20,23)(H,21,24).
What are the key properties of 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide?
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide has a molecular weight of 391.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 109097820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).