1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone

C17H24N4O4S — CID 109169034

IUPAC1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C17H24N4O4S/c1-13(22)20-6-8-21(9-7-20)17(23)14-3-5-18-16(11-14)19(2)15-4-10-26(24,25)12-15/h3,5,11,15H,4,6-10,12H2,1-2H3
InChIKeyXEKGAKWKFNFCBA-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.01
Rot. Bonds3

About 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109169034) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109169034
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C17H24N4O4S/c1-13(22)20-6-8-21(9-7-20)17(23)14-3-5-18-16(11-14)19(2)15-4-10-26(24,25)12-15/h3,5,11,15H,4,6-10,12H2,1-2H3
InChIKeyXEKGAKWKFNFCBA-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-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

azepan-1-yl-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-pyridinyl]methanone
CID 109173464
1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231046
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N,N-dipropylpyridine-4-carboxamide
CID 109173463
4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168844
4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109088416
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
CID 109173489
4-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109209169
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113352
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethoxyphenyl)pyridine-4-carboxamide
CID 109173497
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanone
CID 109122924
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082837
N-(1,1-dioxothiolan-3-yl)-2-(N-ethylanilino)-N-methylpyridine-4-carboxamide
CID 109173420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone (CID 109169034) is 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccnc(N(C)C3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is XEKGAKWKFNFCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-13(22)20-6-8-21(9-7-20)17(23)14-3-5-18-16(11-14)19(2)15-4-10-26(24,25)12-15/h3,5,11,15H,4,6-10,12H2,1-2H3.
What are the key properties of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-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-[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109169034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).