1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide

C12H23N3O3S — CID 104517894

IUPAC1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
SMILESO=C(NCCN1CCNCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H23N3O3S/c16-12(11-3-1-2-10-19(11,17)18)14-6-9-15-7-4-13-5-8-15/h11,13H,1-10H2,(H,14,16)
InChIKeyRLFBBBRCUJAARS-UHFFFAOYSA-N
MW289.40 g/mol
LogP-1.02
Rot. Bonds4

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

1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide (PubChem CID 104517894) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
PubChem CID104517894
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
SMILESO=C(NCCN1CCNCC1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H23N3O3S/c16-12(11-3-1-2-10-19(11,17)18)14-6-9-15-7-4-13-5-8-15/h11,13H,1-10H2,(H,14,16)
InChIKeyRLFBBBRCUJAARS-UHFFFAOYSA-N
XLogP-1.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900
N-(2-piperazin-1-ylethyl)cyclooctanecarboxamide
CID 65019297
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
1-cyclohexyl-3-(2-piperazin-1-ylethyl)urea
CID 4056008
N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 55109658
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
2-(cyclohexylcarbamoylamino)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119448567
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
N'-(1,1-dioxothiolan-3-yl)-N-(2-piperazin-1-ylethyl)oxamide
CID 108517864

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide?
The IUPAC name of 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide (CID 104517894) is 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide is O=C(NCCN1CCNCC1)C1CCCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide?
The InChIKey is RLFBBBRCUJAARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c16-12(11-3-1-2-10-19(11,17)18)14-6-9-15-7-4-13-5-8-15/h11,13H,1-10H2,(H,14,16).
What are the key properties of 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide?
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide has a molecular weight of 289.40 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide is sourced from PubChem (CID 104517894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).