2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

C30H30N4O2S — CID 42776860

About 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 42776860) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
• PubChem CID: 42776860
• Molecular Formula: C30H30N4O2S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
• SMILES: O=C(Cc1ccc(Oc2nc(Cc3ccccc3)ns2)cc1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C30H30N4O2S/c35-29(34-20-18-33(19-21-34)17-7-12-24-8-3-1-4-9-24)23-26-13-15-27(16-14-26)36-30-31-28(32-37-30)22-25-10-5-2-6-11-25/h1-16H,17-23H2/b12-7+
• InChIKey: RNJOFYSYQKPGBA-KPKJPENVSA-N
• XLogP: 5.32
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (CID 42776860) is 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is O=C(Cc1ccc(Oc2nc(Cc3ccccc3)ns2)cc1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

The InChIKey is RNJOFYSYQKPGBA-KPKJPENVSA-N. The full InChI is InChI=1S/C30H30N4O2S/c35-29(34-20-18-33(19-21-34)17-7-12-24-8-3-1-4-9-24)23-26-13-15-27(16-14-26)36-30-31-28(32-37-30)22-25-10-5-2-6-11-25/h1-16H,17-23H2/b12-7+.

What are the key properties of 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 510.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42776860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).