4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide

C23H26FN3O3S — CID 3563139

About 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide (PubChem CID 3563139) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide
• PubChem CID: 3563139
• Molecular Formula: C23H26FN3O3S
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.17
• IUPAC Name: 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide
• SMILES: CCCN(CCC)C(=O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)c(OC)c1
• InChI: InChI=1S/C23H26FN3O3S/c1-4-12-27(13-5-2)22(28)17-8-11-19(20(15-17)29-3)30-23-25-21(26-31-23)14-16-6-9-18(24)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3
• InChIKey: AKKBGGZLGDBXQF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide?

The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide (CID 3563139) is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide.

What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide?

The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)c(OC)c1.

What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide?

The InChIKey is AKKBGGZLGDBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-4-12-27(13-5-2)22(28)17-8-11-19(20(15-17)29-3)30-23-25-21(26-31-23)14-16-6-9-18(24)10-7-16/h6-11,15H,4-5,12-14H2,1-3H3.

What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide?

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide has a molecular weight of 443.54 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide is sourced from PubChem (CID 3563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).