3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid

C10H17N3O3S2 — CID 88596257

IUPAC3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCN(c2nccs2)CC1
InChIInChI=1S/C10H17N3O3S2/c14-18(15,16)9-1-3-12-4-6-13(7-5-12)10-11-2-8-17-10/h2,8H,1,3-7,9H2,(H,14,15,16)
InChIKeyIVLGOBFOKABPRJ-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.54
Rot. Bonds5

About 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid

3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 88596257) has the molecular formula C10H17N3O3S2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
PubChem CID88596257
Molecular FormulaC10H17N3O3S2
Molecular Weight291.40 g/mol
Exact Mass291.07
IUPAC Name3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCN(c2nccs2)CC1
InChIInChI=1S/C10H17N3O3S2/c14-18(15,16)9-1-3-12-4-6-13(7-5-12)10-11-2-8-17-10/h2,8H,1,3-7,9H2,(H,14,15,16)
InChIKeyIVLGOBFOKABPRJ-UHFFFAOYSA-N
XLogP0.54
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanehydrazide
CID 63568871
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
N-(2-methoxyethyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-amine
CID 62569125
3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]sulfonylpropan-1-amine
CID 54944607
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
N'-[3-(4-phenylpiperazin-1-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111059099
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 29082664
N'-(3-pyrrolidin-1-ylpropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111034808
2-[4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]piperazin-1-yl]-1,3-thiazole
CID 79611595
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid (CID 88596257) is 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1CCN(c2nccs2)CC1.
What is the InChIKey of 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is IVLGOBFOKABPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S2/c14-18(15,16)9-1-3-12-4-6-13(7-5-12)10-11-2-8-17-10/h2,8H,1,3-7,9H2,(H,14,15,16).
What are the key properties of 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid?
3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 291.40 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 88596257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).