1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine

C30H34N6S — CID 69266746

About 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine

1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 69266746) has the molecular formula C30H34N6S and a molecular weight of 510.71 g/mol. Its IUPAC name is 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 69266746
• Molecular Formula: C30H34N6S
• Molecular Weight: 510.71 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: CSc1ccc(CN2CCN(CC=Cc3ccccc3)CC2)c(-c2nnnn2-c2c(C)cccc2C)c1
• InChI: InChI=1S/C30H34N6S/c1-23-9-7-10-24(2)29(23)36-30(31-32-33-36)28-21-27(37-3)15-14-26(28)22-35-19-17-34(18-20-35)16-8-13-25-11-5-4-6-12-25/h4-15,21H,16-20,22H2,1-3H3
• InChIKey: RRNQLHFQFKRFQI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 50.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 69266746) is 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is CSc1ccc(CN2CCN(CC=Cc3ccccc3)CC2)c(-c2nnnn2-c2c(C)cccc2C)c1.

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

The InChIKey is RRNQLHFQFKRFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6S/c1-23-9-7-10-24(2)29(23)36-30(31-32-33-36)28-21-27(37-3)15-14-26(28)22-35-19-17-34(18-20-35)16-8-13-25-11-5-4-6-12-25/h4-15,21H,16-20,22H2,1-3H3.

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

1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 510.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methylsulfanylphenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 69266746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).