2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid

C18H18N2O3S2 — CID 118759953

IUPAC2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
SMILESCN(Cc1cscn1)Cc1cc(-c2cccs2)ccc1OCC(=O)O
InChIInChI=1S/C18H18N2O3S2/c1-20(9-15-11-24-12-19-15)8-14-7-13(17-3-2-6-25-17)4-5-16(14)23-10-18(21)22/h2-7,11-12H,8-10H2,1H3,(H,21,22)
InChIKeyPDNGKGLJRMXENL-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.97
Rot. Bonds8

About 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid

2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid (PubChem CID 118759953) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
PubChem CID118759953
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
SMILESCN(Cc1cscn1)Cc1cc(-c2cccs2)ccc1OCC(=O)O
InChIInChI=1S/C18H18N2O3S2/c1-20(9-15-11-24-12-19-15)8-14-7-13(17-3-2-6-25-17)4-5-16(14)23-10-18(21)22/h2-7,11-12H,8-10H2,1H3,(H,21,22)
InChIKeyPDNGKGLJRMXENL-UHFFFAOYSA-N
XLogP3.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic 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-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095
2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 118760034
2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 45228393
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 45226182
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
CID 54885489
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
CID 80996867
2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)-2-thiophen-2-ylacetamide
CID 115287084
2-(carboxymethyl)-4-thiophen-2-ylbenzoic acid
CID 121004062
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 98151500
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid (CID 118759953) is 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid is CN(Cc1cscn1)Cc1cc(-c2cccs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
The InChIKey is PDNGKGLJRMXENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-20(9-15-11-24-12-19-15)8-14-7-13(17-3-2-6-25-17)4-5-16(14)23-10-18(21)22/h2-7,11-12H,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid?
2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid has a molecular weight of 374.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid is sourced from PubChem (CID 118759953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).