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

C12H21N3O2S — CID 82123896

IUPAC2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)CCCNCCc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H21N3O2S/c1-15(2)7-3-5-13-6-4-11-14-10(9-18-11)8-12(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyOUDIPEZFNDRYJR-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.85
Rot. Bonds9

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

2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82123896) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82123896
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)CCCNCCc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H21N3O2S/c1-15(2)7-3-5-13-6-4-11-14-10(9-18-11)8-12(16)17/h9,13H,3-8H2,1-2H3,(H,16,17)
InChIKeyOUDIPEZFNDRYJR-UHFFFAOYSA-N
XLogP0.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
2-[2-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94260388
2-[2-(2-anilinoethyl)-1,3-thiazol-4-yl]acetic acid
CID 94274570
N',N'-dimethyl-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propane-1,3-diamine
CID 82103460
2-[2-(3,3-dimethylbutyl)-1,3-thiazol-4-yl]acetic acid
CID 59238394
2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 167847700
2-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]acetic acid
CID 63892978
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960
N',N'-dimethyl-N-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]propane-1,3-diamine
CID 55088905
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 80573782
2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid (CID 82123896) is 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid is CN(C)CCCNCCc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OUDIPEZFNDRYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-15(2)7-3-5-13-6-4-11-14-10(9-18-11)8-12(16)17/h9,13H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 271.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dimethylamino)propylamino]ethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82123896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).