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

C26H28F3N3O4S — CID 19357886

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

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 19357886) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 19357886
• Molecular Formula: C26H28F3N3O4S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.18
• IUPAC Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CCC1SC(=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C26H28F3N3O4S/c1-3-22-23(17-10-13-20(35-2)21(14-17)36-19-6-4-5-7-19)31-32(25(34)37-22)15-16-8-11-18(12-9-16)30-24(33)26(27,28)29/h8-14,19,22H,3-7,15H2,1-2H3,(H,30,33)
• InChIKey: JZDPAGHHPZWELQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	6.37
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-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (CID 19357886) is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide.

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

The canonical SMILES for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is CCC1SC(=O)N(Cc2ccc(NC(=O)C(F)(F)F)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

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

The InChIKey is JZDPAGHHPZWELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-3-22-23(17-10-13-20(35-2)21(14-17)36-19-6-4-5-7-19)31-32(25(34)37-22)15-16-8-11-18(12-9-16)30-24(33)26(27,28)29/h8-14,19,22H,3-7,15H2,1-2H3,(H,30,33).

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

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 535.59 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19357886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).