(3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

C15H23F3N6O2S — CID 69033751

IUPAC(3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCS1=O
InChIInChI=1S/C15H23F3N6O2S/c1-10-7-22(4-5-27(10)26)8-11(19)6-13(25)23-2-3-24-12(9-23)20-21-14(24)15(16,17)18/h10-11H,2-9,19H2,1H3/t10?,11-,27?/m0/s1
InChIKeyFINACQFKUNIVCU-FGVKOURESA-N
MW408.45 g/mol
LogP-0.19
Rot. Bonds4

About (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one

(3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 69033751) has the molecular formula C15H23F3N6O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID69033751
Molecular FormulaC15H23F3N6O2S
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name(3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC1CN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCS1=O
InChIInChI=1S/C15H23F3N6O2S/c1-10-7-22(4-5-27(10)26)8-11(19)6-13(25)23-2-3-24-12(9-23)20-21-14(24)15(16,17)18/h10-11H,2-9,19H2,1H3/t10?,11-,27?/m0/s1
InChIKeyFINACQFKUNIVCU-FGVKOURESA-N
XLogP-0.19
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 69033751) is (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CC1CN(C[C@@H](N)CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)CCS1=O.
What is the InChIKey of (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is FINACQFKUNIVCU-FGVKOURESA-N. The full InChI is InChI=1S/C15H23F3N6O2S/c1-10-7-22(4-5-27(10)26)8-11(19)6-13(25)23-2-3-24-12(9-23)20-21-14(24)15(16,17)18/h10-11H,2-9,19H2,1H3/t10?,11-,27?/m0/s1.
What are the key properties of (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 408.45 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 69033751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).