N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide

C25H31N3O4S — CID 19358159

About N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide

N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide (PubChem CID 19358159) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
• PubChem CID: 19358159
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)C(CC)SC2=O)c1
• InChI: InChI=1S/C25H31N3O4S/c1-5-7-11-23(29)26-19-10-8-9-17(14-19)16-28-25(30)33-22(6-2)24(27-28)18-12-13-20(31-3)21(15-18)32-4/h8-10,12-15,22H,5-7,11,16H2,1-4H3,(H,26,29)
• InChIKey: YLUMYGHGJHXTMI-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide (CID 19358159) is N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide.

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

The canonical SMILES for N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide is CCCCC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)C(CC)SC2=O)c1.

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

The InChIKey is YLUMYGHGJHXTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-7-11-23(29)26-19-10-8-9-17(14-19)16-28-25(30)33-22(6-2)24(27-28)18-12-13-20(31-3)21(15-18)32-4/h8-10,12-15,22H,5-7,11,16H2,1-4H3,(H,26,29).

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

N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide has a molecular weight of 469.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide is sourced from PubChem (CID 19358159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).