2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid

C13H22N2O3S — CID 80594583

IUPAC2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C2CCCCS2)CC1
InChIInChI=1S/C13H22N2O3S/c1-10(13(17)18)14-5-7-15(8-6-14)12(16)11-4-2-3-9-19-11/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyIQLJYKHJTBKWDH-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.89
Rot. Bonds3

About 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid

2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 80594583) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID80594583
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C2CCCCS2)CC1
InChIInChI=1S/C13H22N2O3S/c1-10(13(17)18)14-5-7-15(8-6-14)12(16)11-4-2-3-9-19-11/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyIQLJYKHJTBKWDH-UHFFFAOYSA-N
XLogP0.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(cyclopentanecarbonyl)piperazin-1-yl]propanoic acid
CID 62317248
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
4-(thiane-2-carbonyl)piperazine-1-carbaldehyde
CID 110850168
N'-hydroxy-2-[4-(thiane-2-carbonyl)piperazin-1-yl]butanimidamide
CID 80595154
2-[4-(azepane-2-carbonyl)piperazin-1-yl]propanoic acid
CID 64569745
[4-(methylamino)piperidin-1-yl]-(thiolan-2-yl)methanone
CID 119560753
2-[4-[cyclohexyl(methyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 62309502
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanoic acid
CID 83147517
(3,3-dimethylpiperazin-1-yl)-(thian-2-yl)methanone
CID 82993770

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid (CID 80594583) is 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)C2CCCCS2)CC1.
What is the InChIKey of 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is IQLJYKHJTBKWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10(13(17)18)14-5-7-15(8-6-14)12(16)11-4-2-3-9-19-11/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid?
2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 286.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiane-2-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 80594583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).