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

C12H19N3O2S — CID 62270105

IUPAC2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)(CN1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-12(2,10(16)17)9-14-4-6-15(7-5-14)11-13-3-8-18-11/h3,8H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyJIMOULXXUANDSI-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.38
Rot. Bonds4

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

2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 62270105) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
PubChem CID62270105
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)(CN1CCN(c2nccs2)CC1)C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-12(2,10(16)17)9-14-4-6-15(7-5-14)11-13-3-8-18-11/h3,8H,4-7,9H2,1-2H3,(H,16,17)
InChIKeyJIMOULXXUANDSI-UHFFFAOYSA-N
XLogP1.38
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
2,2-dimethyl-N-propyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 62263028
N-ethyl-2-methyl-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]butan-1-amine
CID 62263594
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-3-carboxylic acid
CID 43477707
2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 63067892
2,2-dimethyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanimidamide
CID 65250704
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
CID 63068067

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid (CID 62270105) is 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid is CC(C)(CN1CCN(c2nccs2)CC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is JIMOULXXUANDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,10(16)17)9-14-4-6-15(7-5-14)11-13-3-8-18-11/h3,8H,4-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62270105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).