5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate

C12H19N3O2S — CID 28972353

IUPAC5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate
SMILESO=C([O-])CCCC[NH+]1CCN(c2nccs2)CC1
InChIInChI=1S/C12H19N3O2S/c16-11(17)3-1-2-5-14-6-8-15(9-7-14)12-13-4-10-18-12/h4,10H,1-3,5-9H2,(H,16,17)
InChIKeyWBLBAYPQSCLEQU-UHFFFAOYSA-N
MW269.37 g/mol
LogP-1.23
Rot. Bonds6

About 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate

5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate (PubChem CID 28972353) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate.

Molecular Properties

Compound Name5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate
PubChem CID28972353
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate
SMILESO=C([O-])CCCC[NH+]1CCN(c2nccs2)CC1
InChIInChI=1S/C12H19N3O2S/c16-11(17)3-1-2-5-14-6-8-15(9-7-14)12-13-4-10-18-12/h4,10H,1-3,5-9H2,(H,16,17)
InChIKeyWBLBAYPQSCLEQU-UHFFFAOYSA-N
XLogP-1.23
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanehydrazide
CID 63568871
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
CID 88596257
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 60658709

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate?
The IUPAC name of 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate (CID 28972353) is 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate.
What is the SMILES notation for 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate?
The canonical SMILES for 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate is O=C([O-])CCCC[NH+]1CCN(c2nccs2)CC1.
What is the InChIKey of 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate?
The InChIKey is WBLBAYPQSCLEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c16-11(17)3-1-2-5-14-6-8-15(9-7-14)12-13-4-10-18-12/h4,10H,1-3,5-9H2,(H,16,17).
What are the key properties of 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate?
5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate has a molecular weight of 269.37 g/mol, XLogP of -1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-thiazol-2-yl)piperazin-1-ium-1-yl]pentanoate is sourced from PubChem (CID 28972353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).