2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid

C13H21N3O3S — CID 63068067

IUPAC2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
SMILESCCOC(CCN1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-2-19-11(12(17)18)3-5-15-6-8-16(9-7-15)13-14-4-10-20-13/h4,10-11H,2-3,5-9H2,1H3,(H,17,18)
InChIKeyYRIFQLXNANJXJC-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.14
Rot. Bonds7

About 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid

2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid (PubChem CID 63068067) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
PubChem CID63068067
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
SMILESCCOC(CCN1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-2-19-11(12(17)18)3-5-15-6-8-16(9-7-15)13-14-4-10-20-13/h4,10-11H,2-3,5-9H2,1H3,(H,17,18)
InChIKeyYRIFQLXNANJXJC-UHFFFAOYSA-N
XLogP1.14
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 63067892
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
CID 83042107
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid
CID 107565977
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 29082664
3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propane-1-sulfonic acid
CID 88596257
5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanehydrazide
CID 63568871

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
The IUPAC name of 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid (CID 63068067) is 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid is CCOC(CCN1CCN(c2nccs2)CC1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
The InChIKey is YRIFQLXNANJXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-19-11(12(17)18)3-5-15-6-8-16(9-7-15)13-14-4-10-20-13/h4,10-11H,2-3,5-9H2,1H3,(H,17,18).
What are the key properties of 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid?
2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 63068067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).