N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C22H16FN3O3S — CID 139582491

About N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 139582491) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
• PubChem CID: 139582491
• Molecular Formula: C22H16FN3O3S
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.09
• IUPAC Name: N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(F)cc4)cc3)s2)cc1
• InChI: InChI=1S/C22H16FN3O3S/c1-28-17-8-2-14(3-9-17)20(27)24-22-26-25-21(30-22)15-4-10-18(11-5-15)29-19-12-6-16(23)7-13-19/h2-13H,1H3,(H,24,26,27)
• InChIKey: JPMSNYMMSNDDFP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 139582491) is N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(F)cc4)cc3)s2)cc1.

What is the InChIKey of N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

The InChIKey is JPMSNYMMSNDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-28-17-8-2-14(3-9-17)20(27)24-22-26-25-21(30-22)15-4-10-18(11-5-15)29-19-12-6-16(23)7-13-19/h2-13H,1H3,(H,24,26,27).

What are the key properties of N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?

N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 421.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 139582491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).