4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one

C26H33N3O2S — CID 24965234

IUPAC4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one
SMILESCNCc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C26H33N3O2S/c1-20(2)29-16-15-28(19-26(29)30)14-6-5-7-21-8-13-25(22(17-21)18-27-3)31-23-9-11-24(32-4)12-10-23/h8-13,17,20,27H,6,14-16,18-19H2,1-4H3
InChIKeyUTVHDSOXYJJRDY-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.21
Rot. Bonds8

About 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one

4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one (PubChem CID 24965234) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one
PubChem CID24965234
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one
SMILESCNCc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C26H33N3O2S/c1-20(2)29-16-15-28(19-26(29)30)14-6-5-7-21-8-13-25(22(17-21)18-27-3)31-23-9-11-24(32-4)12-10-23/h8-13,17,20,27H,6,14-16,18-19H2,1-4H3
InChIKeyUTVHDSOXYJJRDY-UHFFFAOYSA-N
XLogP4.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one with MolForge

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Related Compounds

(5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 23625757
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 24964157
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-morpholinobut-1-ynyl)phenyl)methanamine
CID 24964158
(5-(4-(4-isopropylpiperazin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964521
N-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)cyclopropanamine
CID 24964524
4-(4-(3-((Methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24964878
(5-(4-(4-isopropyl-1,4-diazepan-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964879
(5-(4-(4-cyclopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965589
(5-(4-(4-isopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965590
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobut-1-ynyl)phenyl)methanamine
CID 44434147
N-methyl-N-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)cyclopropanamine
CID 44434165
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobutyl)phenyl)methanamine
CID 44434250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one (CID 24965234) is 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one is CNCc1cc(C#CCCN2CCN(C(C)C)C(=O)C2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one?
The InChIKey is UTVHDSOXYJJRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-20(2)29-16-15-28(19-26(29)30)14-6-5-7-21-8-13-25(22(17-21)18-27-3)31-23-9-11-24(32-4)12-10-23/h8-13,17,20,27H,6,14-16,18-19H2,1-4H3.
What are the key properties of 4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one?
4-[4-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]but-3-ynyl]-1-propan-2-ylpiperazin-2-one has a molecular weight of 451.64 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 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]-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 24965234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).