[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate

C21H25N5O2S2 — CID 155514619

IUPAC[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-2-25-10-12-26(13-11-25)21(29)30-15-19(27)23-16-6-5-7-17(14-16)24-20(28)18-8-3-4-9-22-18/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)(H,24,28)
InChIKeyRQULEZVOMNUAOM-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.93
Rot. Bonds6

About [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate

[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate (PubChem CID 155514619) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
PubChem CID155514619
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
SMILESCCN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-2-25-10-12-26(13-11-25)21(29)30-15-19(27)23-16-6-5-7-17(14-16)24-20(28)18-8-3-4-9-22-18/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)(H,24,28)
InChIKeyRQULEZVOMNUAOM-UHFFFAOYSA-N
XLogP2.93
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylpiperazine-1-carbonyl)-N-phenylpyridine-2-carboxamide
CID 109084455
N-(3-acetamidophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208668
[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
CID 9484025
N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
CID 69401322
N-(3-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208641
[2-oxo-2-[2-(trifluoromethoxy)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate
CID 87048439
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
N-(3-cyanophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208697
N-butan-2-yl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 134049016
N-(3,4-dimethoxyphenyl)-6-(4-ethylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096866
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate (CID 155514619) is [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate is CCN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1.
What is the InChIKey of [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
The InChIKey is RQULEZVOMNUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-2-25-10-12-26(13-11-25)21(29)30-15-19(27)23-16-6-5-7-17(14-16)24-20(28)18-8-3-4-9-22-18/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate?
[2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate has a molecular weight of 443.60 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(pyridine-2-carbonylamino)anilino]ethyl] 4-ethylpiperazine-1-carbodithioate is sourced from PubChem (CID 155514619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).