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

C12H19N3O3S — CID 63067892

IUPAC2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCCOC(CN1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-2-18-10(11(16)17)9-14-4-6-15(7-5-14)12-13-3-8-19-12/h3,8,10H,2,4-7,9H2,1H3,(H,16,17)
InChIKeyPKAZBNJMPZEPGJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.75
Rot. Bonds6

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

2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 63067892) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
PubChem CID63067892
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCCOC(CN1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-2-18-10(11(16)17)9-14-4-6-15(7-5-14)12-13-3-8-19-12/h3,8,10H,2,4-7,9H2,1H3,(H,16,17)
InChIKeyPKAZBNJMPZEPGJ-UHFFFAOYSA-N
XLogP0.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
CID 63068067
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-(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
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
2-ethoxy-3-piperidin-1-ylpropanoic acid
CID 63068223
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
2-methyl-N-propan-2-yl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 62425655
methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
CID 77074608
(2S)-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]pentanoic acid
CID 107565977
2-ethoxy-3-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 63074930

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid (CID 63067892) is 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid is CCOC(CN1CCN(c2nccs2)CC1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is PKAZBNJMPZEPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-18-10(11(16)17)9-14-4-6-15(7-5-14)12-13-3-8-19-12/h3,8,10H,2,4-7,9H2,1H3,(H,16,17).
What are the key properties of 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 63067892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).