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

C28H23N3O3S — CID 177374144

IUPAC5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(c3ccccc3)c3ccccc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C28H23N3O3S/c1-18-12-13-21(16-23(18)29-17-22-14-15-24(35-22)28(32)33)26-30-27(34-31-26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,25,29H,17H2,1H3,(H,32,33)
InChIKeyFFVNWCHAYVXKAV-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.60
Rot. Bonds8

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

5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid (PubChem CID 177374144) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid
PubChem CID177374144
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(c3ccccc3)c3ccccc3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C28H23N3O3S/c1-18-12-13-21(16-23(18)29-17-22-14-15-24(35-22)28(32)33)26-30-27(34-31-26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,25,29H,17H2,1H3,(H,32,33)
InChIKeyFFVNWCHAYVXKAV-UHFFFAOYSA-N
XLogP6.60
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid (CID 177374144) is 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid is Cc1ccc(-c2noc(C(c3ccccc3)c3ccccc3)n2)cc1NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FFVNWCHAYVXKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-18-12-13-21(16-23(18)29-17-22-14-15-24(35-22)28(32)33)26-30-27(34-31-26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,25,29H,17H2,1H3,(H,32,33).
What are the key properties of 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid?
5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 481.58 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(5-benzhydryl-1,2,4-oxadiazol-3-yl)-2-methylanilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177374144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).