azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone

C17H25N3O3S — CID 109173464

IUPACazepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
SMILESCN(c1cc(C(=O)N2CCCCCC2)ccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O3S/c1-19(15-7-11-24(22,23)13-15)16-12-14(6-8-18-16)17(21)20-9-4-2-3-5-10-20/h6,8,12,15H,2-5,7,9-11,13H2,1H3
InChIKeyDJZLSLSZCUVTHQ-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.72
Rot. Bonds3

About azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone

azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone (PubChem CID 109173464) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
PubChem CID109173464
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameazepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
SMILESCN(c1cc(C(=O)N2CCCCCC2)ccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O3S/c1-19(15-7-11-24(22,23)13-15)16-12-14(6-8-18-16)17(21)20-9-4-2-3-5-10-20/h6,8,12,15H,2-5,7,9-11,13H2,1H3
InChIKeyDJZLSLSZCUVTHQ-UHFFFAOYSA-N
XLogP1.72
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169034
4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109088416
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N,N-dipropylpyridine-4-carboxamide
CID 109173463
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
CID 109173489
4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168844
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
CID 109160107
N-(1,1-dioxothiolan-3-yl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081063
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113352
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109122933
1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231046
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone (CID 109173464) is azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone is CN(c1cc(C(=O)N2CCCCCC2)ccn1)C1CCS(=O)(=O)C1.
What is the InChIKey of azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone?
The InChIKey is DJZLSLSZCUVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-19(15-7-11-24(22,23)13-15)16-12-14(6-8-18-16)17(21)20-9-4-2-3-5-10-20/h6,8,12,15H,2-5,7,9-11,13H2,1H3.
What are the key properties of azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone?
azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone has a molecular weight of 351.47 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone is sourced from PubChem (CID 109173464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).