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

C22H18FN3O2S — CID 46299794

IUPACN-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide
SMILESCc1ccc(-c2noc(-c3c(NC(=O)c4ccc(F)cc4)sc(C)c3C)n2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-12-4-6-15(7-5-12)19-24-21(28-26-19)18-13(2)14(3)29-22(18)25-20(27)16-8-10-17(23)11-9-16/h4-11H,1-3H3,(H,25,27)
InChIKeyGTPWFTLAHUIASA-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.78
Rot. Bonds4

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

N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide (PubChem CID 46299794) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide
PubChem CID46299794
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide
SMILESCc1ccc(-c2noc(-c3c(NC(=O)c4ccc(F)cc4)sc(C)c3C)n2)cc1
InChIInChI=1S/C22H18FN3O2S/c1-12-4-6-15(7-5-12)19-24-21(28-26-19)18-13(2)14(3)29-22(18)25-20(27)16-8-10-17(23)11-9-16/h4-11H,1-3H3,(H,25,27)
InChIKeyGTPWFTLAHUIASA-UHFFFAOYSA-N
XLogP5.78
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-4-fluorobenzamide?
The IUPAC name of N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide (CID 46299794) is N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide is Cc1ccc(-c2noc(-c3c(NC(=O)c4ccc(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]-4-fluorobenzamide?
The InChIKey is GTPWFTLAHUIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-12-4-6-15(7-5-12)19-24-21(28-26-19)18-13(2)14(3)29-22(18)25-20(27)16-8-10-17(23)11-9-16/h4-11H,1-3H3,(H,25,27).
What are the key properties of N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide?
N-[4,5-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]-4-fluorobenzamide has a molecular weight of 407.47 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-fluorobenzamide is sourced from PubChem (CID 46299794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).