2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid

C25H23ClN4O4 — CID 46908436

IUPAC2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)nc3)no2)ccc1-c1ccccc1Cl
InChIInChI=1S/C25H23ClN4O4/c1-30(14-23(31)32)13-19-9-7-17(12-27-19)24-28-25(34-29-24)16-8-10-20(18(11-16)15-33-2)21-5-3-4-6-22(21)26/h3-12H,13-15H2,1-2H3,(H,31,32)
InChIKeyLYKKJZQQYKFQSN-UHFFFAOYSA-N
MW478.94 g/mol
LogP4.78
Rot. Bonds9

About 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid

2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid (PubChem CID 46908436) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid
PubChem CID46908436
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Name2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)nc3)no2)ccc1-c1ccccc1Cl
InChIInChI=1S/C25H23ClN4O4/c1-30(14-23(31)32)13-19-9-7-17(12-27-19)24-28-25(34-29-24)16-8-10-20(18(11-16)15-33-2)21-5-3-4-6-22(21)26/h3-12H,13-15H2,1-2H3,(H,31,32)
InChIKeyLYKKJZQQYKFQSN-UHFFFAOYSA-N
XLogP4.78
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
4-[3-chloro-5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butanoic acid
CID 58554087
2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066224
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344
2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46941017
1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 58066281
3-(6-chloro-3-pyridinyl)-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 46909302
4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol
CID 58554129
5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 46908810
2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
CID 172843089
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid (CID 46908436) is 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)nc3)no2)ccc1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid?
The InChIKey is LYKKJZQQYKFQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-30(14-23(31)32)13-19-9-7-17(12-27-19)24-28-25(34-29-24)16-8-10-20(18(11-16)15-33-2)21-5-3-4-6-22(21)26/h3-12H,13-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid?
2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid has a molecular weight of 478.94 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46908436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).