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

C23H23N5O4S — CID 54152461

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

N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 54152461) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 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]-1H-pyrazole-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]-1H-pyrazole-5-carboxamide
• PubChem CID: 54152461
• Molecular Formula: C23H23N5O4S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: CCC1SC(=O)N(Cc2ccc(NC(=O)c3ccn[nH]3)cc2)N=C1c1ccc(OC)c(O)c1
• InChI: InChI=1S/C23H23N5O4S/c1-3-20-21(15-6-9-19(32-2)18(29)12-15)27-28(23(31)33-20)13-14-4-7-16(8-5-14)25-22(30)17-10-11-24-26-17/h4-12,20,29H,3,13H2,1-2H3,(H,24,26)(H,25,30)
• InChIKey: OIRHOIVRGRBXRD-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 119.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-1H-pyrazole-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]-1H-pyrazole-5-carboxamide (CID 54152461) is N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1H-pyrazole-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]-1H-pyrazole-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]-1H-pyrazole-5-carboxamide is CCC1SC(=O)N(Cc2ccc(NC(=O)c3ccn[nH]3)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]-1H-pyrazole-5-carboxamide?

The InChIKey is OIRHOIVRGRBXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-3-20-21(15-6-9-19(32-2)18(29)12-15)27-28(23(31)33-20)13-14-4-7-16(8-5-14)25-22(30)17-10-11-24-26-17/h4-12,20,29H,3,13H2,1-2H3,(H,24,26)(H,25,30).

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]-1H-pyrazole-5-carboxamide?

N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 54152461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).