4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

C18H25N3O4S — CID 109088416

IUPAC4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cc(C(=O)N2CCCCCC2)ccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c1-20(15-7-11-26(24,25)13-15)18(23)16-12-14(6-8-19-16)17(22)21-9-4-2-3-5-10-21/h6,8,12,15H,2-5,7,9-11,13H2,1H3
InChIKeyKONGQXZOMBIKNM-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.36
Rot. Bonds3

About 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (PubChem CID 109088416) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
PubChem CID109088416
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cc(C(=O)N2CCCCCC2)ccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O4S/c1-20(15-7-11-26(24,25)13-15)18(23)16-12-14(6-8-19-16)17(22)21-9-4-2-3-5-10-21/h6,8,12,15H,2-5,7,9-11,13H2,1H3
InChIKeyKONGQXZOMBIKNM-UHFFFAOYSA-N
XLogP1.36
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078058
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
4-N-tert-butyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,4-dicarboxamide
CID 109088408
4-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109209169
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082837
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
4-(cyclopentylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109204215
N-(1,1-dioxothiolan-3-yl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081063
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169034
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (CID 109088416) is 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is CN(C(=O)c1cc(C(=O)N2CCCCCC2)ccn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The InChIKey is KONGQXZOMBIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-20(15-7-11-26(24,25)13-15)18(23)16-12-14(6-8-19-16)17(22)21-9-4-2-3-5-10-21/h6,8,12,15H,2-5,7,9-11,13H2,1H3.
What are the key properties of 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 379.48 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 109088416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).