1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

C27H31FN6O2S — CID 42876950

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42876950) has the molecular formula C27H31FN6O2S and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 42876950
• Molecular Formula: C27H31FN6O2S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: Cc1cccc(Nc2nc(C(=O)N3CCN(CC(=O)N4CCN(c5ccccc5F)CC4)CC3)cs2)c1
• InChI: InChI=1S/C27H31FN6O2S/c1-20-5-4-6-21(17-20)29-27-30-23(19-37-27)26(36)34-11-9-31(10-12-34)18-25(35)33-15-13-32(14-16-33)24-8-3-2-7-22(24)28/h2-8,17,19H,9-16,18H2,1H3,(H,29,30)
• InChIKey: DAZITCNYNAURNI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 72.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42876950) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is Cc1cccc(Nc2nc(C(=O)N3CCN(CC(=O)N4CCN(c5ccccc5F)CC4)CC3)cs2)c1.

What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is DAZITCNYNAURNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2S/c1-20-5-4-6-21(17-20)29-27-30-23(19-37-27)26(36)34-11-9-31(10-12-34)18-25(35)33-15-13-32(14-16-33)24-8-3-2-7-22(24)28/h2-8,17,19H,9-16,18H2,1H3,(H,29,30).

What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 522.65 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[4-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42876950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).