azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone

C18H27N3O3S — CID 109160107

IUPACazepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
SMILESCCN(c1ccc(C(=O)N2CCCCCC2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-2-21(16-9-12-25(23,24)14-16)17-8-7-15(13-19-17)18(22)20-10-5-3-4-6-11-20/h7-8,13,16H,2-6,9-12,14H2,1H3
InChIKeyXJNTZEODQVHHIV-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.11
Rot. Bonds4

About azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone

azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone (PubChem CID 109160107) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
PubChem CID109160107
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Nameazepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
SMILESCCN(c1ccc(C(=O)N2CCCCCC2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-2-21(16-9-12-25(23,24)14-16)17-8-7-15(13-19-17)18(22)20-10-5-3-4-6-11-20/h7-8,13,16H,2-6,9-12,14H2,1H3
InChIKeyXJNTZEODQVHHIV-UHFFFAOYSA-N
XLogP2.11
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109372969
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252077
4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168844
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109160129
azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113014133
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-difluorobenzamide
CID 113014143
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109088416
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109310076

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone (CID 109160107) is azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone is CCN(c1ccc(C(=O)N2CCCCCC2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone?
The InChIKey is XJNTZEODQVHHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-2-21(16-9-12-25(23,24)14-16)17-8-7-15(13-19-17)18(22)20-10-5-3-4-6-11-20/h7-8,13,16H,2-6,9-12,14H2,1H3.
What are the key properties of azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone?
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone has a molecular weight of 365.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 109160107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).