4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid

C23H21N3O3S — CID 164628588

IUPAC4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ncccc3s2)cc1
InChIInChI=1S/C23H21N3O3S/c1-29-19-10-6-16(7-11-19)12-14-26(15-17-4-8-18(9-5-17)22(27)28)23-25-21-20(30-23)3-2-13-24-21/h2-11,13H,12,14-15H2,1H3,(H,27,28)
InChIKeyHLWSBUZGGWRZQY-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.65
Rot. Bonds8

About 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid

4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid (PubChem CID 164628588) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid
PubChem CID164628588
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ncccc3s2)cc1
InChIInChI=1S/C23H21N3O3S/c1-29-19-10-6-16(7-11-19)12-14-26(15-17-4-8-18(9-5-17)22(27)28)23-25-21-20(30-23)3-2-13-24-21/h2-11,13H,12,14-15H2,1H3,(H,27,28)
InChIKeyHLWSBUZGGWRZQY-UHFFFAOYSA-N
XLogP4.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid (CID 164628588) is 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3ncccc3s2)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid?
The InChIKey is HLWSBUZGGWRZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-29-19-10-6-16(7-11-19)12-14-26(15-17-4-8-18(9-5-17)22(27)28)23-25-21-20(30-23)3-2-13-24-21/h2-11,13H,12,14-15H2,1H3,(H,27,28).
What are the key properties of 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid?
4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid has a molecular weight of 419.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)ethyl-([1,3]thiazolo[4,5-b]pyridin-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 164628588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).