2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one

C20H21BrN2O2S — CID 155510434

IUPAC2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(Br)C(=O)N1CCN(C(=O)CCSc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H21BrN2O2S/c1-15(21)20(25)23-11-9-22(10-12-23)19(24)8-13-26-18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14H,1,8-13H2
InChIKeyOSZCOLZJNGFMIZ-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.90
Rot. Bonds5

About 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one

2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155510434) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID155510434
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(Br)C(=O)N1CCN(C(=O)CCSc2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H21BrN2O2S/c1-15(21)20(25)23-11-9-22(10-12-23)19(24)8-13-26-18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14H,1,8-13H2
InChIKeyOSZCOLZJNGFMIZ-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one (CID 155510434) is 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one is C=C(Br)C(=O)N1CCN(C(=O)CCSc2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OSZCOLZJNGFMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-15(21)20(25)23-11-9-22(10-12-23)19(24)8-13-26-18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14H,1,8-13H2.
What are the key properties of 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one?
2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 433.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(3-naphthalen-2-ylsulfanylpropanoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155510434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).