5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C22H22F3N5O2S — CID 118113250

IUPAC5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(c3cnccn3)CC2)s1
InChIInChI=1S/C22H22F3N5O2S/c23-22(24,25)32-18-4-2-1-3-16(18)13-28-21(31)19-6-5-17(33-19)15-29-9-11-30(12-10-29)20-14-26-7-8-27-20/h1-8,14H,9-13,15H2,(H,28,31)
InChIKeyJMJPFNZCGYUORI-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.69
Rot. Bonds7

About 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118113250) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118113250
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(c3cnccn3)CC2)s1
InChIInChI=1S/C22H22F3N5O2S/c23-22(24,25)32-18-4-2-1-3-16(18)13-28-21(31)19-6-5-17(33-19)15-29-9-11-30(12-10-29)20-14-26-7-8-27-20/h1-8,14H,9-13,15H2,(H,28,31)
InChIKeyJMJPFNZCGYUORI-UHFFFAOYSA-N
XLogP3.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118113250) is 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1OC(F)(F)F)c1ccc(CN2CCN(c3cnccn3)CC2)s1.
What is the InChIKey of 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JMJPFNZCGYUORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c23-22(24,25)32-18-4-2-1-3-16(18)13-28-21(31)19-6-5-17(33-19)15-29-9-11-30(12-10-29)20-14-26-7-8-27-20/h1-8,14H,9-13,15H2,(H,28,31).
What are the key properties of 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118113250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).