2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

C16H17Cl2FN4OS — CID 7216155

About 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 7216155) has the molecular formula C16H17Cl2FN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 7216155
• Molecular Formula: C16H17Cl2FN4OS
• Molecular Weight: 403.31 g/mol
• Exact Mass: 402.05
• IUPAC Name: 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: C[C@H]1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)C(Cl)Cl
• InChI: InChI=1S/C16H17Cl2FN4OS/c1-10-9-22(6-7-23(10)15(24)14(17)18)16-20-13(21-25-16)8-11-2-4-12(19)5-3-11/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1
• InChIKey: BXUMJLXQXXOSKD-JTQLQIEISA-N
• XLogP: 3.11
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (CID 7216155) is 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is C[C@H]1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)C(Cl)Cl.

What is the InChIKey of 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is BXUMJLXQXXOSKD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17Cl2FN4OS/c1-10-9-22(6-7-23(10)15(24)14(17)18)16-20-13(21-25-16)8-11-2-4-12(19)5-3-11/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1.

What are the key properties of 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 403.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 7216155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).