1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one

C16H14FN3OS — CID 46337618

IUPAC1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one
SMILESO=c1c(NCc2cccs2)nccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-5-3-12(4-6-13)11-20-8-7-18-15(16(20)21)19-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19)
InChIKeyYQQNGHHMDFRRFZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.10
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one

1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one (PubChem CID 46337618) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one
PubChem CID46337618
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one
SMILESO=c1c(NCc2cccs2)nccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FN3OS/c17-13-5-3-12(4-6-13)11-20-8-7-18-15(16(20)21)19-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19)
InChIKeyYQQNGHHMDFRRFZ-UHFFFAOYSA-N
XLogP3.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one (CID 46337618) is 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one is O=c1c(NCc2cccs2)nccn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
The InChIKey is YQQNGHHMDFRRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-5-3-12(4-6-13)11-20-8-7-18-15(16(20)21)19-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one?
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one has a molecular weight of 315.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethylamino)pyrazin-2-one is sourced from PubChem (CID 46337618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).