4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one

C23H27N3O2S — CID 24964878

IUPAC4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one
SMILESCNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)
InChIKeyHAOCEOSCGBBHFB-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.09
Rot. Bonds7

About 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one

4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one (PubChem CID 24964878) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one
PubChem CID24964878
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one
SMILESCNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)
InChIKeyHAOCEOSCGBBHFB-UHFFFAOYSA-N
XLogP3.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one?
The IUPAC name of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one (CID 24964878) is 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one?
The canonical SMILES for 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one is CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one?
The InChIKey is HAOCEOSCGBBHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27).
What are the key properties of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one?
4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one has a molecular weight of 409.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]piperazin-2-one is sourced from PubChem (CID 24964878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).