2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

C26H23FN4O5S — CID 69424601

IUPAC2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cccnc2Oc2nsnc2Cc2ccccc2)c(F)c1)C(=O)O
InChIInChI=1S/C26H23FN4O5S/c1-26(2,25(33)34)36-18-11-10-17(20(27)14-18)15-29-22(32)19-9-6-12-28-23(19)35-24-21(30-37-31-24)13-16-7-4-3-5-8-16/h3-12,14H,13,15H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyOFHCYHMLZUNHBW-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.63
Rot. Bonds10

About 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 69424601) has the molecular formula C26H23FN4O5S and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
PubChem CID69424601
Molecular FormulaC26H23FN4O5S
Molecular Weight522.56 g/mol
Exact Mass522.14
IUPAC Name2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cccnc2Oc2nsnc2Cc2ccccc2)c(F)c1)C(=O)O
InChIInChI=1S/C26H23FN4O5S/c1-26(2,25(33)34)36-18-11-10-17(20(27)14-18)15-29-22(32)19-9-6-12-28-23(19)35-24-21(30-37-31-24)13-16-7-4-3-5-8-16/h3-12,14H,13,15H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyOFHCYHMLZUNHBW-UHFFFAOYSA-N
XLogP4.63
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 69427414
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171
(2R)-2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxypropanoic acid
CID 69426482
N-[[2-fluoro-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxyphenyl]phenyl]methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 10208094
ethyl 2-[3-fluoro-4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]acetate
CID 69414854
1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10114810
ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 69418017
N-[(2-fluorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31900375
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CID 69423738
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenoxy)pyridine-3-carboxamide
CID 22612146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (CID 69424601) is 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CNC(=O)c2cccnc2Oc2nsnc2Cc2ccccc2)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is OFHCYHMLZUNHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S/c1-26(2,25(33)34)36-18-11-10-17(20(27)14-18)15-29-22(32)19-9-6-12-28-23(19)35-24-21(30-37-31-24)13-16-7-4-3-5-8-16/h3-12,14H,13,15H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 522.56 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69424601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).