3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide

C29H24BrFN6O2S — CID 166352585

About 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide

3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide (PubChem CID 166352585) has the molecular formula C29H24BrFN6O2S and a molecular weight of 619.52 g/mol. Its IUPAC name is 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide
• PubChem CID: 166352585
• Molecular Formula: C29H24BrFN6O2S
• Molecular Weight: 619.52 g/mol
• Exact Mass: 618.08
• IUPAC Name: 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(CC(=O)N2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C29H24BrFN6O2S/c30-22-3-1-2-21(17-22)27(39)32-24-10-4-19(5-11-24)16-26(38)35-12-14-36(15-13-35)29-34-37-18-25(33-28(37)40-29)20-6-8-23(31)9-7-20/h1-11,17-18H,12-16H2,(H,32,39)
• InChIKey: FZLKAVPUJHZFJQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide (CID 166352585) is 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide is O=C(Nc1ccc(CC(=O)N2CCN(c3nn4cc(-c5ccc(F)cc5)nc4s3)CC2)cc1)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide?

The InChIKey is FZLKAVPUJHZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrFN6O2S/c30-22-3-1-2-21(17-22)27(39)32-24-10-4-19(5-11-24)16-26(38)35-12-14-36(15-13-35)29-34-37-18-25(33-28(37)40-29)20-6-8-23(31)9-7-20/h1-11,17-18H,12-16H2,(H,32,39).

What are the key properties of 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide?

3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide has a molecular weight of 619.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 166352585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).