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

C16H18ClFN4OS — CID 7419785

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

2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 7419785) has the molecular formula C16H18ClFN4OS and a molecular weight of 368.87 g/mol. Its IUPAC name is 2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 7419785
• Molecular Formula: C16H18ClFN4OS
• Molecular Weight: 368.87 g/mol
• Exact Mass: 368.09
• IUPAC Name: 2-chloro-1-[(2R)-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)CCl
• InChI: InChI=1S/C16H18ClFN4OS/c1-11-10-21(6-7-22(11)15(23)9-17)16-19-14(20-24-16)8-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3/t11-/m1/s1
• InChIKey: CDZGHLWHDVWDAA-LLVKDONJSA-N
• XLogP: 2.54
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.87
LogP ≤ 5	2.54
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-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (CID 7419785) is 2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

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

The canonical SMILES for 2-chloro-1-[(2R)-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)CCl.

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

The InChIKey is CDZGHLWHDVWDAA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18ClFN4OS/c1-11-10-21(6-7-22(11)15(23)9-17)16-19-14(20-24-16)8-12-2-4-13(18)5-3-12/h2-5,11H,6-10H2,1H3/t11-/m1/s1.

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

2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 368.87 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 7419785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).