2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine

C21H20N4OS — CID 68574460

IUPAC2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine
SMILESC(#Cc1csc(COc2cncc(N3CCNCC3)n2)c1)c1ccccc1
InChIInChI=1S/C21H20N4OS/c1-2-4-17(5-3-1)6-7-18-12-19(27-16-18)15-26-21-14-23-13-20(24-21)25-10-8-22-9-11-25/h1-5,12-14,16,22H,8-11,15H2
InChIKeyLTYFTCDWGHXQEH-UHFFFAOYSA-N
MW376.49 g/mol
LogP2.93
Rot. Bonds4

About 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine

2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine (PubChem CID 68574460) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine.

Molecular Properties

Compound Name2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine
PubChem CID68574460
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine
SMILESC(#Cc1csc(COc2cncc(N3CCNCC3)n2)c1)c1ccccc1
InChIInChI=1S/C21H20N4OS/c1-2-4-17(5-3-1)6-7-18-12-19(27-16-18)15-26-21-14-23-13-20(24-21)25-10-8-22-9-11-25/h1-5,12-14,16,22H,8-11,15H2
InChIKeyLTYFTCDWGHXQEH-UHFFFAOYSA-N
XLogP2.93
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine?
The IUPAC name of 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine (CID 68574460) is 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine.
What is the SMILES notation for 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine?
The canonical SMILES for 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine is C(#Cc1csc(COc2cncc(N3CCNCC3)n2)c1)c1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine?
The InChIKey is LTYFTCDWGHXQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-2-4-17(5-3-1)6-7-18-12-19(27-16-18)15-26-21-14-23-13-20(24-21)25-10-8-22-9-11-25/h1-5,12-14,16,22H,8-11,15H2.
What are the key properties of 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine?
2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine has a molecular weight of 376.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethynyl)thiophen-2-yl]methoxy]-6-piperazin-1-ylpyrazine is sourced from PubChem (CID 68574460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).