2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid

C16H20N2O2S — CID 103253944

IUPAC2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
SMILESCCC(NCc1ccc(C(C)C(=O)O)cc1)c1nccs1
InChIInChI=1S/C16H20N2O2S/c1-3-14(15-17-8-9-21-15)18-10-12-4-6-13(7-5-12)11(2)16(19)20/h4-9,11,14,18H,3,10H2,1-2H3,(H,19,20)
InChIKeySRTBKPAXCLDVAC-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid

2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid (PubChem CID 103253944) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
PubChem CID103253944
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
SMILESCCC(NCc1ccc(C(C)C(=O)O)cc1)c1nccs1
InChIInChI=1S/C16H20N2O2S/c1-3-14(15-17-8-9-21-15)18-10-12-4-6-13(7-5-12)11(2)16(19)20/h4-9,11,14,18H,3,10H2,1-2H3,(H,19,20)
InChIKeySRTBKPAXCLDVAC-UHFFFAOYSA-N
XLogP3.57
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
2-[1-(1,3-thiazol-2-yl)propylamino]pentanoic acid
CID 83041635
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 103998333
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
CID 103253927
2-(4-sulfanylphenyl)-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
CID 107030803
4-[4-[1-(1,3-thiazol-2-yl)propylamino]butan-2-yl]aniline
CID 104501708
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid (CID 103253944) is 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid is CCC(NCc1ccc(C(C)C(=O)O)cc1)c1nccs1.
What is the InChIKey of 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid?
The InChIKey is SRTBKPAXCLDVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-14(15-17-8-9-21-15)18-10-12-4-6-13(7-5-12)11(2)16(19)20/h4-9,11,14,18H,3,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid?
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103253944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).