1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

C27H40N6O5S — CID 67454873

About 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 67454873) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
• PubChem CID: 67454873
• Molecular Formula: C27H40N6O5S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.28
• IUPAC Name: 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(N3CCn4ncnc4C3)CC2)c(C)c1
• InChI: InChI=1S/C27H40N6O5S/c1-20-14-24(37-3)15-21(2)27(20)39(35,36)33-9-5-4-6-23(33)17-38-18-26(34)30-10-7-22(8-11-30)31-12-13-32-25(16-31)28-19-29-32/h14-15,19,22-23H,4-13,16-18H2,1-3H3
• InChIKey: DVAPHLLAGQDTGF-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 110.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

The IUPAC name of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (CID 67454873) is 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

What is the SMILES notation for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

The canonical SMILES for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(N3CCn4ncnc4C3)CC2)c(C)c1.

What is the InChIKey of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

The InChIKey is DVAPHLLAGQDTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-20-14-24(37-3)15-21(2)27(20)39(35,36)33-9-5-4-6-23(33)17-38-18-26(34)30-10-7-22(8-11-30)31-12-13-32-25(16-31)28-19-29-32/h14-15,19,22-23H,4-13,16-18H2,1-3H3.

What are the key properties of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?

1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 560.72 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 67454873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).