3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid

C17H22N2O3S — CID 154763099

IUPAC3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN(CCc1nccs1)C(C)C
InChIInChI=1S/C17H22N2O3S/c1-12(2)19(8-6-16-18-7-9-23-16)11-14-5-4-13(17(20)21)10-15(14)22-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,21)
InChIKeyADQFCDCQJZLCJE-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.30
Rot. Bonds8

About 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid

3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid (PubChem CID 154763099) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid
PubChem CID154763099
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN(CCc1nccs1)C(C)C
InChIInChI=1S/C17H22N2O3S/c1-12(2)19(8-6-16-18-7-9-23-16)11-14-5-4-13(17(20)21)10-15(14)22-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,21)
InChIKeyADQFCDCQJZLCJE-UHFFFAOYSA-N
XLogP3.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-3-fluorobenzoic acid
CID 68535595
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
CID 62018229
1-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60691475
3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-4-methoxybenzoic acid
CID 62017479
3-methoxy-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 102694633
3-hydroxy-4-nitro-N-propan-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 84595268
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
4-methoxy-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoic acid
CID 79737424
4-fluoro-3-[2-(1,3-thiazol-2-yl)ethylsulfamoyl]benzoic acid
CID 63242172

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid (CID 154763099) is 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid is COc1cc(C(=O)O)ccc1CN(CCc1nccs1)C(C)C.
What is the InChIKey of 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid?
The InChIKey is ADQFCDCQJZLCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12(2)19(8-6-16-18-7-9-23-16)11-14-5-4-13(17(20)21)10-15(14)22-3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,21).
What are the key properties of 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid?
3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid has a molecular weight of 334.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[propan-2-yl-[2-(1,3-thiazol-2-yl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 154763099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).