2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide

C14H21N5OS — CID 104670470

IUPAC2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(C(=O)c2ccnnc2)CC1
InChIInChI=1S/C14H21N5OS/c1-2-3-12(13(15)21)18-6-8-19(9-7-18)14(20)11-4-5-16-17-10-11/h4-5,10,12H,2-3,6-9H2,1H3,(H2,15,21)
InChIKeyQWYKAJOPSZNSBD-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.69
Rot. Bonds5

About 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide

2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide (PubChem CID 104670470) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
PubChem CID104670470
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(C(=O)c2ccnnc2)CC1
InChIInChI=1S/C14H21N5OS/c1-2-3-12(13(15)21)18-6-8-19(9-7-18)14(20)11-4-5-16-17-10-11/h4-5,10,12H,2-3,6-9H2,1H3,(H2,15,21)
InChIKeyQWYKAJOPSZNSBD-UHFFFAOYSA-N
XLogP0.69
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(pyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340136
2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]pentanethioamide
CID 63343943
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]butanethioamide
CID 63340326
4-(1-amino-1-sulfanylidenepentan-2-yl)-N,N-diethylpiperazine-1-carboxamide
CID 79162161
(4-methylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 112702155
(4-ethylphenyl)-[4-(pyridazine-4-carbonyl)piperazin-1-yl]methanone
CID 146084360
4-(1-amino-1-sulfanylidenepentan-2-yl)-N-tert-butylpiperazine-1-carboxamide
CID 63341503
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]butanethioamide
CID 66463211
N'-hydroxy-2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pentanimidamide
CID 77012746
[4-(propylamino)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104668815
[4-(bromomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672545
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide (CID 104670470) is 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(C(=O)c2ccnnc2)CC1.
What is the InChIKey of 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide?
The InChIKey is QWYKAJOPSZNSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-2-3-12(13(15)21)18-6-8-19(9-7-18)14(20)11-4-5-16-17-10-11/h4-5,10,12H,2-3,6-9H2,1H3,(H2,15,21).
What are the key properties of 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide?
2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide has a molecular weight of 307.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridazine-4-carbonyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 104670470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).