N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide

C22H20FN3O3S — CID 86896545

About N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide

N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 86896545) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 86896545
• Molecular Formula: C22H20FN3O3S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.12
• IUPAC Name: N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
• SMILES: CC(C)OCc1c(C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)oc2ccccc12
• InChI: InChI=1S/C22H20FN3O3S/c1-13(2)28-12-17-16-5-3-4-6-18(16)29-20(17)21(27)24-22-26-25-19(30-22)11-14-7-9-15(23)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,24,26,27)
• InChIKey: FBRBHVWTWXPVHZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide (CID 86896545) is N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide is CC(C)OCc1c(C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)oc2ccccc12.

What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?

The InChIKey is FBRBHVWTWXPVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-13(2)28-12-17-16-5-3-4-6-18(16)29-20(17)21(27)24-22-26-25-19(30-22)11-14-7-9-15(23)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,24,26,27).

What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide?

N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86896545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).