N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide

C23H22N4O5S — CID 54056480

About N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide

N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide (PubChem CID 54056480) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
• PubChem CID: 54056480
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
• SMILES: CCC1SC(=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(OC)c(O)c1
• InChI: InChI=1S/C23H22N4O5S/c1-3-20-21(15-6-9-18(31-2)17(28)10-15)26-27(23(30)33-20)12-14-4-7-16(8-5-14)25-22(29)19-11-24-13-32-19/h4-11,13,20,28H,3,12H2,1-2H3,(H,25,29)
• InChIKey: LWPUOIZRWFJRMJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 117.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide (CID 54056480) is N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide is CCC1SC(=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(OC)c(O)c1.

What is the InChIKey of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

The InChIKey is LWPUOIZRWFJRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-3-20-21(15-6-9-18(31-2)17(28)10-15)26-27(23(30)33-20)12-14-4-7-16(8-5-14)25-22(29)19-11-24-13-32-19/h4-11,13,20,28H,3,12H2,1-2H3,(H,25,29).

What are the key properties of N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 54056480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).