3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid

C17H22N2O2S — CID 110447463

IUPAC3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H22N2O2S/c1-11(9-15(20)21)17-16(18-12(2)22-17)14-8-6-5-7-13(14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNSQNPUVUSFCIPM-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.76
Rot. Bonds6

About 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid

3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 110447463) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID110447463
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1
InChIInChI=1S/C17H22N2O2S/c1-11(9-15(20)21)17-16(18-12(2)22-17)14-8-6-5-7-13(14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNSQNPUVUSFCIPM-UHFFFAOYSA-N
XLogP3.76
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic 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-Benzhydryl-4-phenylthiazol-5-yl)acetic acid
CID 46230226
5-Thiazoleacetic acid, 2-methyl-4-phenyl-
CID 214800
3-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)thiazol-5-yl)propanoic acid
CID 46880901
(2-Methyl-4-p-tolyl-thiazol-5-yl)-acetic acid
CID 2231549
3-[2-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)methyl]-4-phenyl-1,3-thiazol-5-yl]propanoic acid
CID 136219138
US11608337, Example 7
CID 132085794
US11608337, Example 9
CID 132085829
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70725030
US9938222, Example 27
CID 130386875
2-[4-(4,5-Dimethyl-1,3-thiazol-2-yl)-3-fluorophenyl]propanoic acid
CID 15163916
2-[4-(4-Ethyl-5-methyl-1,3-thiazol-2-yl)-3-fluorophenyl]propanoic acid
CID 15163917
3-[2-Methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
CID 24852524

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid (CID 110447463) is 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid is Cc1nc(-c2ccccc2CN(C)C)c(C(C)CC(=O)O)s1.
What is the InChIKey of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is NSQNPUVUSFCIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11(9-15(20)21)17-16(18-12(2)22-17)14-8-6-5-7-13(14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid?
3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 318.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(dimethylamino)methyl]phenyl]-2-methyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 110447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).