[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C28H32FN5OS — CID 6149641

About [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6149641) has the molecular formula C28H32FN5OS and a molecular weight of 505.66 g/mol. Its IUPAC name is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 6149641
• Molecular Formula: C28H32FN5OS
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.23
• IUPAC Name: [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: O=C(C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C28H32FN5OS/c29-25-12-10-23(11-13-25)20-26-30-28(36-31-26)34-15-5-9-24(21-34)27(35)33-18-16-32(17-19-33)14-4-8-22-6-2-1-3-7-22/h1-4,6-8,10-13,24H,5,9,14-21H2/b8-4+
• InChIKey: HQDFMLAUGJAIGI-XBXARRHUSA-N
• XLogP: 4.34
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6149641) is [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is HQDFMLAUGJAIGI-XBXARRHUSA-N. The full InChI is InChI=1S/C28H32FN5OS/c29-25-12-10-23(11-13-25)20-26-30-28(36-31-26)34-15-5-9-24(21-34)27(35)33-18-16-32(17-19-33)14-4-8-22-6-2-1-3-7-22/h1-4,6-8,10-13,24H,5,9,14-21H2/b8-4+.

What are the key properties of [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 505.66 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6149641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).