4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid

C26H25N3O5S2 — CID 24772190

IUPAC4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(Cc2ccccn2)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C26H25N3O5S2/c1-17-12-23(24(13-18(17)2)34-15-20-7-9-21(10-8-20)25(30)31)29(14-22-6-4-5-11-27-22)36(32,33)26-28-19(3)16-35-26/h4-13,16H,14-15H2,1-3H3,(H,30,31)
InChIKeySXLYUSLLGJKGTD-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.14
Rot. Bonds9

About 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid

4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid (PubChem CID 24772190) has the molecular formula C26H25N3O5S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid
PubChem CID24772190
Molecular FormulaC26H25N3O5S2
Molecular Weight523.64 g/mol
Exact Mass523.12
IUPAC Name4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(Cc2ccccn2)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C26H25N3O5S2/c1-17-12-23(24(13-18(17)2)34-15-20-7-9-21(10-8-20)25(30)31)29(14-22-6-4-5-11-27-22)36(32,33)26-28-19(3)16-35-26/h4-13,16H,14-15H2,1-3H3,(H,30,31)
InChIKeySXLYUSLLGJKGTD-UHFFFAOYSA-N
XLogP5.14
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid (CID 24772190) is 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid is Cc1csc(S(=O)(=O)N(Cc2ccccn2)c2cc(C)c(C)cc2OCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid?
The InChIKey is SXLYUSLLGJKGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S2/c1-17-12-23(24(13-18(17)2)34-15-20-7-9-21(10-8-20)25(30)31)29(14-22-6-4-5-11-27-22)36(32,33)26-28-19(3)16-35-26/h4-13,16H,14-15H2,1-3H3,(H,30,31).
What are the key properties of 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid?
4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid has a molecular weight of 523.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24772190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).