1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

C25H20FN3O4 — CID 90124312

IUPAC1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCc1ccc(C(C)OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1
InChIInChI=1S/C25H20FN3O4/c1-15-10-12-17(13-11-15)16(2)32-25(31)28-23(30)19-7-5-6-18(14-19)22-27-24(33-29-22)20-8-3-4-9-21(20)26/h3-14,16H,1-2H3,(H,28,30,31)
InChIKeyOXORZQCYXRMBLB-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.48
Rot. Bonds5

About 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (PubChem CID 90124312) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

Molecular Properties

Compound Name1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
PubChem CID90124312
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCc1ccc(C(C)OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1
InChIInChI=1S/C25H20FN3O4/c1-15-10-12-17(13-11-15)16(2)32-25(31)28-23(30)19-7-5-6-18(14-19)22-27-24(33-29-22)20-8-3-4-9-21(20)26/h3-14,16H,1-2H3,(H,28,30,31)
InChIKeyOXORZQCYXRMBLB-UHFFFAOYSA-N
XLogP5.48
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The IUPAC name of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (CID 90124312) is 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.
What is the SMILES notation for 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The canonical SMILES for 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is Cc1ccc(C(C)OC(=O)NC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The InChIKey is OXORZQCYXRMBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-15-10-12-17(13-11-15)16(2)32-25(31)28-23(30)19-7-5-6-18(14-19)22-27-24(33-29-22)20-8-3-4-9-21(20)26/h3-14,16H,1-2H3,(H,28,30,31).
What are the key properties of 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate has a molecular weight of 445.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 90124312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).