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

C24H24F3N3O4S — CID 19358026

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

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 19358026) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-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)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 19358026
• Molecular Formula: C24H24F3N3O4S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: COc1ccc(C2=NN(Cc3ccc(NC(=O)C(F)(F)F)cc3)C(=O)SC2)cc1OC1CCCC1
• InChI: InChI=1S/C24H24F3N3O4S/c1-33-20-11-8-16(12-21(20)34-18-4-2-3-5-18)19-14-35-23(32)30(29-19)13-15-6-9-17(10-7-15)28-22(31)24(25,26)27/h6-12,18H,2-5,13-14H2,1H3,(H,28,31)
• InChIKey: GRCSNDMTMYQUHT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	5.59
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)-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)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide (CID 19358026) is N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-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)-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)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is COc1ccc(C2=NN(Cc3ccc(NC(=O)C(F)(F)F)cc3)C(=O)SC2)cc1OC1CCCC1.

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

The InChIKey is GRCSNDMTMYQUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-33-20-11-8-16(12-21(20)34-18-4-2-3-5-18)19-14-35-23(32)30(29-19)13-15-6-9-17(10-7-15)28-22(31)24(25,26)27/h6-12,18H,2-5,13-14H2,1H3,(H,28,31).

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

N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 507.53 g/mol, XLogP of 5.59, 7 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)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19358026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).