5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide

C16H23N3O3S — CID 109237170

IUPAC5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cncc(N2CCCCCC2)c1
InChIInChI=1S/C16H23N3O3S/c20-16(18-14-5-8-23(21,22)12-14)13-9-15(11-17-10-13)19-6-3-1-2-4-7-19/h9-11,14H,1-8,12H2,(H,18,20)
InChIKeyDMYQMLVKNAZWMH-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.38
Rot. Bonds3

About 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide

5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide (PubChem CID 109237170) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
PubChem CID109237170
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cncc(N2CCCCCC2)c1
InChIInChI=1S/C16H23N3O3S/c20-16(18-14-5-8-23(21,22)12-14)13-9-15(11-17-10-13)19-6-3-1-2-4-7-19/h9-11,14H,1-8,12H2,(H,18,20)
InChIKeyDMYQMLVKNAZWMH-UHFFFAOYSA-N
XLogP1.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230591
N-cyclopentyl-5-piperidin-1-ylpyridine-3-carboxamide
CID 109225879
N-(1,1-dioxothiolan-3-yl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102518
N-(1,1-dioxothiolan-3-yl)-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103755
3-N-(2-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-3,5-dicarboxamide
CID 109106515
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109237153
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)pyridine-3,5-dicarboxamide
CID 109104054
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-methylphenyl)pyridine-3,5-dicarboxamide
CID 109106500
N-(1,1-dioxothiolan-3-yl)-5-(dipropylamino)pyridine-3-carboxamide
CID 109237168
5-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109106503
N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91628610
N-(1,1-dioxothiolan-3-yl)-5-(2-methylpropylamino)pyridine-3-carboxamide
CID 109224965

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide (CID 109237170) is 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cncc(N2CCCCCC2)c1.
What is the InChIKey of 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide?
The InChIKey is DMYQMLVKNAZWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-16(18-14-5-8-23(21,22)12-14)13-9-15(11-17-10-13)19-6-3-1-2-4-7-19/h9-11,14H,1-8,12H2,(H,18,20).
What are the key properties of 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide?
5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 109237170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).