1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C27H30N6S — CID 11719753

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 11719753) has the molecular formula C27H30N6S and a molecular weight of 470.65 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• PubChem CID: 11719753
• Molecular Formula: C27H30N6S
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.23
• IUPAC Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C27H30N6S/c1-21-9-6-10-22(2)25(21)33-27(28-29-30-33)26(24-14-8-20-34-24)32-18-16-31(17-19-32)15-7-13-23-11-4-3-5-12-23/h3-14,20,26H,15-19H2,1-2H3/b13-7+
• InChIKey: SDKAAJQAPPFNAC-NTUHNPAUSA-N
• XLogP: 4.76
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 11719753) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

The InChIKey is SDKAAJQAPPFNAC-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H30N6S/c1-21-9-6-10-22(2)25(21)33-27(28-29-30-33)26(24-14-8-20-34-24)32-18-16-31(17-19-32)15-7-13-23-11-4-3-5-12-23/h3-14,20,26H,15-19H2,1-2H3/b13-7+.

What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 470.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 11719753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).