1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide

C13H25N3O3S — CID 104517900

IUPAC1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
SMILESO=C(NCCCN1CCNCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25N3O3S/c17-13(12-4-1-2-11-20(12,18)19)15-5-3-8-16-9-6-14-7-10-16/h12,14H,1-11H2,(H,15,17)
InChIKeyJRZJPJATAHBKAC-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.63
Rot. Bonds5

About 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide

1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide (PubChem CID 104517900) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
PubChem CID104517900
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
SMILESO=C(NCCCN1CCNCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H25N3O3S/c17-13(12-4-1-2-11-20(12,18)19)15-5-3-8-16-9-6-14-7-10-16/h12,14H,1-11H2,(H,15,17)
InChIKeyJRZJPJATAHBKAC-UHFFFAOYSA-N
XLogP-0.63
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
2-cycloheptyl-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119393131
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(3-piperazin-1-ylpropyl)oxane-3-carboxamide
CID 62760131
N-(2-piperazin-1-ylethyl)cyclooctanecarboxamide
CID 65019297
ethane;molecular hydrogen;N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 142349997
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
2-cyclohexyl-N-[2-oxo-2-(3-piperazin-1-ylpropylamino)ethyl]acetamide;hydrochloride
CID 119391449
N-[3-(azepan-1-yl)propyl]pyrrolidine-3-carboxamide
CID 119831281
N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119394023

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide?
The IUPAC name of 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide (CID 104517900) is 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide is O=C(NCCCN1CCNCC1)C1CCCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide?
The InChIKey is JRZJPJATAHBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c17-13(12-4-1-2-11-20(12,18)19)15-5-3-8-16-9-6-14-7-10-16/h12,14H,1-11H2,(H,15,17).
What are the key properties of 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide?
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of -0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide is sourced from PubChem (CID 104517900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).