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

C27H21N3O3S — CID 177374143

IUPAC5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C27H21N3O3S/c1-17-7-8-21(15-23(17)28-16-22-13-14-24(34-22)27(31)32)25-29-26(33-30-25)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15,28H,16H2,1H3,(H,31,32)
InChIKeyFPHJYEBBWCJPGH-UHFFFAOYSA-N
MW467.55 g/mol
LogP6.75
Rot. Bonds7

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

5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 177374143) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
PubChem CID177374143
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C27H21N3O3S/c1-17-7-8-21(15-23(17)28-16-22-13-14-24(34-22)27(31)32)25-29-26(33-30-25)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15,28H,16H2,1H3,(H,31,32)
InChIKeyFPHJYEBBWCJPGH-UHFFFAOYSA-N
XLogP6.75
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 86257239
2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)phenol
CID 63851081
methyl 5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxylate
CID 14871953
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
cis-(1R,3S)-3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylic acid
CID 67369354
N-(2-methylphenyl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266748
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
1-(4-hydroxy-2,3-dihydroindol-1-yl)-2-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethanone
CID 171813797
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
ethyl 3-[2-methyl-4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate
CID 77274477
N-[2-methyl-5-[3-[3-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 50779162
N-[(2,5-dimethylphenyl)methyl]-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 25238239

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid (CID 177374143) is 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid is Cc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FPHJYEBBWCJPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-17-7-8-21(15-23(17)28-16-22-13-14-24(34-22)27(31)32)25-29-26(33-30-25)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15,28H,16H2,1H3,(H,31,32).
What are the key properties of 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-5-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177374143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).