(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one

C12H15F3N4O2S — CID 177219128

IUPAC(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one
SMILESN[C@H]1CCS(=O)(CCC(c2cnccn2)C(F)(F)F)=NC1=O
InChIInChI=1S/C12H15F3N4O2S/c13-12(14,15)8(10-7-17-3-4-18-10)1-5-22(21)6-2-9(16)11(20)19-22/h3-4,7-9H,1-2,5-6,16H2/t8?,9-,22?/m0/s1
InChIKeyURALKKVNGTXGQQ-KZSZDGAQSA-N
MW336.34 g/mol
LogP1.24
Rot. Bonds4

About (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one

(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one (PubChem CID 177219128) has the molecular formula C12H15F3N4O2S and a molecular weight of 336.34 g/mol. Its IUPAC name is (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one.

Molecular Properties

Compound Name(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one
PubChem CID177219128
Molecular FormulaC12H15F3N4O2S
Molecular Weight336.34 g/mol
Exact Mass336.09
IUPAC Name(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one
SMILESN[C@H]1CCS(=O)(CCC(c2cnccn2)C(F)(F)F)=NC1=O
InChIInChI=1S/C12H15F3N4O2S/c13-12(14,15)8(10-7-17-3-4-18-10)1-5-22(21)6-2-9(16)11(20)19-22/h3-4,7-9H,1-2,5-6,16H2/t8?,9-,22?/m0/s1
InChIKeyURALKKVNGTXGQQ-KZSZDGAQSA-N
XLogP1.24
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one?
The IUPAC name of (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one (CID 177219128) is (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one.
What is the SMILES notation for (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one?
The canonical SMILES for (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one is N[C@H]1CCS(=O)(CCC(c2cnccn2)C(F)(F)F)=NC1=O.
What is the InChIKey of (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one?
The InChIKey is URALKKVNGTXGQQ-KZSZDGAQSA-N. The full InChI is InChI=1S/C12H15F3N4O2S/c13-12(14,15)8(10-7-17-3-4-18-10)1-5-22(21)6-2-9(16)11(20)19-22/h3-4,7-9H,1-2,5-6,16H2/t8?,9-,22?/m0/s1.
What are the key properties of (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one?
(4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one has a molecular weight of 336.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-oxo-1-(4,4,4-trifluoro-3-pyrazin-2-ylbutyl)-1λ6-thia-2-azacyclohexen-3-one is sourced from PubChem (CID 177219128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).