6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C26H27N7O2S — CID 167598847

About 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167598847) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167598847
• Molecular Formula: C26H27N7O2S
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.19
• IUPAC Name: 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CCOc1cc(-c2ccc(N3CCS(=O)(=Nc4ccc(CC)nc4)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C26H27N7O2S/c1-3-21-6-7-22(17-28-21)31-36(34)11-9-32(10-12-36)25-8-5-19(15-29-25)24-13-23(35-4-2)18-33-26(24)20(14-27)16-30-33/h5-8,13,15-18H,3-4,9-12H2,1-2H3
• InChIKey: BKZLYJICQDSPFF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 108.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167598847) is 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CCOc1cc(-c2ccc(N3CCS(=O)(=Nc4ccc(CC)nc4)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is BKZLYJICQDSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-3-21-6-7-22(17-28-21)31-36(34)11-9-32(10-12-36)25-8-5-19(15-29-25)24-13-23(35-4-2)18-33-26(24)20(14-27)16-30-33/h5-8,13,15-18H,3-4,9-12H2,1-2H3.

What are the key properties of 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 501.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-4-[6-[1-[(6-ethyl-3-pyridinyl)imino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167598847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).