N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C25H24N4O4S — CID 55887564

About N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55887564) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 55887564
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: CCOc1ccc(Oc2cc(CNC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)ccn2)cc1
• InChI: InChI=1S/C25H24N4O4S/c1-3-32-17-6-8-18(9-7-17)33-20-13-16(10-11-26-20)14-27-23(30)22-15(2)21-24(34-22)28-19-5-4-12-29(19)25(21)31/h6-11,13H,3-5,12,14H2,1-2H3,(H,27,30)
• InChIKey: SLIXMBAZBUZFOC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 55887564) is N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is CCOc1ccc(Oc2cc(CNC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)ccn2)cc1.

What is the InChIKey of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is SLIXMBAZBUZFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-3-32-17-6-8-18(9-7-17)33-20-13-16(10-11-26-20)14-27-23(30)22-15(2)21-24(34-22)28-19-5-4-12-29(19)25(21)31/h6-11,13H,3-5,12,14H2,1-2H3,(H,27,30).

What are the key properties of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55887564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).