1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone

C43H41F3N8O4S2 — CID 161369297

About 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 161369297) has the molecular formula C43H41F3N8O4S2 and a molecular weight of 854.98 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
• PubChem CID: 161369297
• Molecular Formula: C43H41F3N8O4S2
• Molecular Weight: 854.98 g/mol
• Exact Mass: 854.26
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
• SMILES: CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccc2c(c1)OCO2.CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C22H21FN4O3S.C21H20F2N4OS/c1-14-12-26(22-24-20(25-31-22)10-15-2-5-17(23)6-3-15)8-9-27(14)21(28)16-4-7-18-19(11-16)30-13-29-18;1-14-13-26(9-10-27(14)20(28)16-3-2-4-18(23)12-16)21-24-19(25-29-21)11-15-5-7-17(22)8-6-15/h2-7,11,14H,8-10,12-13H2,1H3;2-8,12,14H,9-11,13H2,1H3
• InChIKey: VQGDEYZAQREYIS-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 117.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (CID 161369297) is 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1ccc2c(c1)OCO2.CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)c1cccc(F)c1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The InChIKey is VQGDEYZAQREYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S.C21H20F2N4OS/c1-14-12-26(22-24-20(25-31-22)10-15-2-5-17(23)6-3-15)8-9-27(14)21(28)16-4-7-18-19(11-16)30-13-29-18;1-14-13-26(9-10-27(14)20(28)16-3-2-4-18(23)12-16)21-24-19(25-29-21)11-15-5-7-17(22)8-6-15/h2-7,11,14H,8-10,12-13H2,1H3;2-8,12,14H,9-11,13H2,1H3.

What are the key properties of 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 854.98 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone;(3-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 161369297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).