2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

C25H30BrN3O2S — CID 25163126

IUPAC2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H30BrN3O2S/c1-32-19-13-23(27-24(30)21-11-5-6-12-22(21)26)25(31)29-17-15-28(16-18-29)14-7-10-20-8-3-2-4-9-20/h2-12,23H,13-19H2,1H3,(H,27,30)/b10-7+
InChIKeyFKPGEZAUXYSCTR-JXMROGBWSA-N
MW516.51 g/mol
LogP4.16
Rot. Bonds9

About 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 25163126) has the molecular formula C25H30BrN3O2S and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
PubChem CID25163126
Molecular FormulaC25H30BrN3O2S
Molecular Weight516.51 g/mol
Exact Mass515.12
IUPAC Name2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H30BrN3O2S/c1-32-19-13-23(27-24(30)21-11-5-6-12-22(21)26)25(31)29-17-15-28(16-18-29)14-7-10-20-8-3-2-4-9-20/h2-12,23H,13-19H2,1H3,(H,27,30)/b10-7+
InChIKeyFKPGEZAUXYSCTR-JXMROGBWSA-N
XLogP4.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide (CID 25163126) is 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is FKPGEZAUXYSCTR-JXMROGBWSA-N. The full InChI is InChI=1S/C25H30BrN3O2S/c1-32-19-13-23(27-24(30)21-11-5-6-12-22(21)26)25(31)29-17-15-28(16-18-29)14-7-10-20-8-3-2-4-9-20/h2-12,23H,13-19H2,1H3,(H,27,30)/b10-7+.
What are the key properties of 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 516.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 25163126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).