1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone

C17H24N4O4S — CID 109231046

IUPAC1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(N(C)C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C17H24N4O4S/c1-13(22)20-4-6-21(7-5-20)17(23)14-9-16(11-18-10-14)19(2)15-3-8-26(24,25)12-15/h9-11,15H,3-8,12H2,1-2H3
InChIKeyQRDTYLAHAHARIZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.01
Rot. Bonds3

About 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109231046) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID109231046
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(N(C)C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C17H24N4O4S/c1-13(22)20-4-6-21(7-5-20)17(23)14-9-16(11-18-10-14)19(2)15-3-8-26(24,25)12-15/h9-11,15H,3-8,12H2,1-2H3
InChIKeyQRDTYLAHAHARIZ-UHFFFAOYSA-N
XLogP0.01
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

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-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109237153
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-3-amine
CID 104531579
azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914842
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234177
1-[4-[5-(piperidine-1-carbonyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109102845
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
1-[4-[5-[4-(dimethylamino)anilino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231128
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230266
N-(1,1-dioxothiolan-3-yl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 109231046) is 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cncc(N(C)C3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is QRDTYLAHAHARIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-13(22)20-4-6-21(7-5-20)17(23)14-9-16(11-18-10-14)19(2)15-3-8-26(24,25)12-15/h9-11,15H,3-8,12H2,1-2H3.
What are the key properties of 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 380.47 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109231046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).