N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide

C23H20FN3O3S — CID 39868352

IUPACN-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide
SMILESCc1ccc(-c2noc(-c3c(NC(=O)COc4ccc(F)cc4)sc(C)c3C)n2)cc1
InChIInChI=1S/C23H20FN3O3S/c1-13-4-6-16(7-5-13)21-26-22(30-27-21)20-14(2)15(3)31-23(20)25-19(28)12-29-18-10-8-17(24)9-11-18/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyNXYAESLNNAKXQH-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.55
Rot. Bonds6

About N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide

N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide (PubChem CID 39868352) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide
PubChem CID39868352
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide
SMILESCc1ccc(-c2noc(-c3c(NC(=O)COc4ccc(F)cc4)sc(C)c3C)n2)cc1
InChIInChI=1S/C23H20FN3O3S/c1-13-4-6-16(7-5-13)21-26-22(30-27-21)20-14(2)15(3)31-23(20)25-19(28)12-29-18-10-8-17(24)9-11-18/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyNXYAESLNNAKXQH-UHFFFAOYSA-N
XLogP5.55
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide (CID 39868352) is N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide is Cc1ccc(-c2noc(-c3c(NC(=O)COc4ccc(F)cc4)sc(C)c3C)n2)cc1.
What is the InChIKey of N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is NXYAESLNNAKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-13-4-6-16(7-5-13)21-26-22(30-27-21)20-14(2)15(3)31-23(20)25-19(28)12-29-18-10-8-17(24)9-11-18/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide?
N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 437.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 39868352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).