2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid

C13H22N4O2S — CID 80576750

IUPAC2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)CCN1CCN(c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H22N4O2S/c1-15(2)3-4-16-5-7-17(8-6-16)13-14-11(10-20-13)9-12(18)19/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyJELOLHUGHIEANG-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.45
Rot. Bonds6

About 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576750) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID80576750
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)CCN1CCN(c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H22N4O2S/c1-15(2)3-4-16-5-7-17(8-6-16)13-14-11(10-20-13)9-12(18)19/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyJELOLHUGHIEANG-UHFFFAOYSA-N
XLogP0.45
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-thiomorpholin-4-yl-1,3-thiazol-4-yl)acetic acid
CID 80575369
ethyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 80569012
2-[2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576803
N-[[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide
CID 59542744
1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]-N-methylethanamine
CID 64544580
2-[2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575566
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62888535
2-[2-(2-methylpiperidin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80575363
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
2-[2-(2-methylazepan-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576345
2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 16793348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid (CID 80576750) is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid is CN(C)CCN1CCN(c2nc(CC(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JELOLHUGHIEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-15(2)3-4-16-5-7-17(8-6-16)13-14-11(10-20-13)9-12(18)19/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).