1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

C20H28N2S — CID 92752948

IUPAC1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1
InChIInChI=1S/C20H28N2S/c1-23-20-6-3-16(4-7-20)14-21-8-10-22(11-9-21)15-19-13-17-2-5-18(19)12-17/h2-7,17-19H,8-15H2,1H3/t17-,18+,19-/m0/s1
InChIKeyVZRFWQOUJLHFRJ-OTWHNJEPSA-N
MW328.52 g/mol
LogP3.74
Rot. Bonds5

About 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 92752948) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
PubChem CID92752948
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
SMILESCSc1ccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1
InChIInChI=1S/C20H28N2S/c1-23-20-6-3-16(4-7-20)14-21-8-10-22(11-9-21)15-19-13-17-2-5-18(19)12-17/h2-7,17-19H,8-15H2,1H3/t17-,18+,19-/m0/s1
InChIKeyVZRFWQOUJLHFRJ-OTWHNJEPSA-N
XLogP3.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine (CID 92752948) is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is CSc1ccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1.
What is the InChIKey of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is VZRFWQOUJLHFRJ-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H28N2S/c1-23-20-6-3-16(4-7-20)14-21-8-10-22(11-9-21)15-19-13-17-2-5-18(19)12-17/h2-7,17-19H,8-15H2,1H3/t17-,18+,19-/m0/s1.
What are the key properties of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine?
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 328.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 92752948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).