5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

C25H26N6O4S — CID 118978881

About 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile

5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118978881) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 118978881
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C25H26N6O4S/c26-16-19-15-18(1-6-23(19)35-22-7-11-34-12-8-22)24-27-17-28-25(30-24)29-20-2-4-21(5-3-20)31-9-13-36(32,33)14-10-31/h1-6,15,17,22H,7-14H2,(H,27,28,29,30)
• InChIKey: WEIINZDVEDDFAB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118978881) is 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is WEIINZDVEDDFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c26-16-19-15-18(1-6-23(19)35-22-7-11-34-12-8-22)24-27-17-28-25(30-24)29-20-2-4-21(5-3-20)31-9-13-36(32,33)14-10-31/h1-6,15,17,22H,7-14H2,(H,27,28,29,30).

What are the key properties of 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 506.59 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118978881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).