3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid

C16H20N2O2S — CID 122029038

IUPAC3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCc1nc(C)c(C(C)N(C)Cc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C16H20N2O2S/c1-10-15(21-12(3)17-10)11(2)18(4)9-13-6-5-7-14(8-13)16(19)20/h5-8,11H,9H2,1-4H3,(H,19,20)
InChIKeyYZKLWCIQCRGFAU-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.65
Rot. Bonds5

About 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid

3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid (PubChem CID 122029038) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid
PubChem CID122029038
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCc1nc(C)c(C(C)N(C)Cc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C16H20N2O2S/c1-10-15(21-12(3)17-10)11(2)18(4)9-13-6-5-7-14(8-13)16(19)20/h5-8,11H,9H2,1-4H3,(H,19,20)
InChIKeyYZKLWCIQCRGFAU-UHFFFAOYSA-N
XLogP3.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
4-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184527
3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid
CID 122029332
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-N-methyl-3-(propanoylamino)benzamide
CID 95614599
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838629
N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[[(R)-methylsulfinyl]methyl]benzamide
CID 95296656
2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid
CID 65059508
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 51966657
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-1-(naphthalen-2-ylmethyl)urea
CID 71889621

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid (CID 122029038) is 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid is Cc1nc(C)c(C(C)N(C)Cc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is YZKLWCIQCRGFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10-15(21-12(3)17-10)11(2)18(4)9-13-6-5-7-14(8-13)16(19)20/h5-8,11H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid?
3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122029038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).