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

C24H26F3N3O4S — CID 19357852

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

N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide (PubChem CID 19357852) has the molecular formula C24H26F3N3O4S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
• PubChem CID: 19357852
• Molecular Formula: C24H26F3N3O4S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
• SMILES: CCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC(F)(F)F)c(OC)c3)C(CC)SC2=O)cc1
• InChI: InChI=1S/C24H26F3N3O4S/c1-4-6-21(31)28-17-10-7-15(8-11-17)14-30-23(32)35-20(5-2)22(29-30)16-9-12-18(19(13-16)33-3)34-24(25,26)27/h7-13,20H,4-6,14H2,1-3H3,(H,28,31)
• InChIKey: BRERXPWOCAOKGM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	6.18
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-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide?

The IUPAC name of N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide (CID 19357852) is N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide.

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

The canonical SMILES for N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN2N=C(c3ccc(OC(F)(F)F)c(OC)c3)C(CC)SC2=O)cc1.

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

The InChIKey is BRERXPWOCAOKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S/c1-4-6-21(31)28-17-10-7-15(8-11-17)14-30-23(32)35-20(5-2)22(29-30)16-9-12-18(19(13-16)33-3)34-24(25,26)27/h7-13,20H,4-6,14H2,1-3H3,(H,28,31).

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

N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide has a molecular weight of 509.55 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide is sourced from PubChem (CID 19357852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).