5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid

C29H24FN3O3S — CID 172638498

IUPAC5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C29H24FN3O3S/c1-17-8-9-21(15-25(17)31-16-22-11-13-26(37-22)29(34)35)27-32-28(36-33-27)18(2)20-10-12-23(24(30)14-20)19-6-4-3-5-7-19/h3-15,18,31H,16H2,1-2H3,(H,34,35)
InChIKeyFIEZLQYDBKYFJU-UHFFFAOYSA-N
MW513.59 g/mol
LogP7.37
Rot. Bonds8

About 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid

5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid (PubChem CID 172638498) has the molecular formula C29H24FN3O3S and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid
PubChem CID172638498
Molecular FormulaC29H24FN3O3S
Molecular Weight513.59 g/mol
Exact Mass513.15
IUPAC Name5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C29H24FN3O3S/c1-17-8-9-21(15-25(17)31-16-22-11-13-26(37-22)29(34)35)27-32-28(36-33-27)18(2)20-10-12-23(24(30)14-20)19-6-4-3-5-7-19/h3-15,18,31H,16H2,1-2H3,(H,34,35)
InChIKeyFIEZLQYDBKYFJU-UHFFFAOYSA-N
XLogP7.37
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid (CID 172638498) is 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid is Cc1ccc(-c2noc(C(C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FIEZLQYDBKYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3S/c1-17-8-9-21(15-25(17)31-16-22-11-13-26(37-22)29(34)35)27-32-28(36-33-27)18(2)20-10-12-23(24(30)14-20)19-6-4-3-5-7-19/h3-15,18,31H,16H2,1-2H3,(H,34,35).
What are the key properties of 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid?
5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2-methylanilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 172638498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).