1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine

C24H32N2OS — CID 145282798

IUPAC1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine
SMILESCCCCSc1cccc(N2CCN(Cc3ccccc3)CC2)c1/C=C/OC
InChIInChI=1S/C24H32N2OS/c1-3-4-19-28-24-12-8-11-23(22(24)13-18-27-2)26-16-14-25(15-17-26)20-21-9-6-5-7-10-21/h5-13,18H,3-4,14-17,19-20H2,1-2H3/b18-13+
InChIKeyWBTXPWSEQOTBKP-QGOAFFKASA-N
MW396.60 g/mol
LogP5.52
Rot. Bonds9

About 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine

1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine (PubChem CID 145282798) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine
PubChem CID145282798
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine
SMILESCCCCSc1cccc(N2CCN(Cc3ccccc3)CC2)c1/C=C/OC
InChIInChI=1S/C24H32N2OS/c1-3-4-19-28-24-12-8-11-23(22(24)13-18-27-2)26-16-14-25(15-17-26)20-21-9-6-5-7-10-21/h5-13,18H,3-4,14-17,19-20H2,1-2H3/b18-13+
InChIKeyWBTXPWSEQOTBKP-QGOAFFKASA-N
XLogP5.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine (CID 145282798) is 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine is CCCCSc1cccc(N2CCN(Cc3ccccc3)CC2)c1/C=C/OC.
What is the InChIKey of 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine?
The InChIKey is WBTXPWSEQOTBKP-QGOAFFKASA-N. The full InChI is InChI=1S/C24H32N2OS/c1-3-4-19-28-24-12-8-11-23(22(24)13-18-27-2)26-16-14-25(15-17-26)20-21-9-6-5-7-10-21/h5-13,18H,3-4,14-17,19-20H2,1-2H3/b18-13+.
What are the key properties of 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine?
1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine has a molecular weight of 396.60 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-butylsulfanyl-2-[(E)-2-methoxyethenyl]phenyl]piperazine is sourced from PubChem (CID 145282798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).