N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H25F3N6O4S — CID 57334476

About N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57334476) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 57334476
• Molecular Formula: C25H25F3N6O4S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.16
• IUPAC Name: N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3OC)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C25H25F3N6O4S/c1-3-22(35)30-16-5-4-6-17(13-16)31-23-19(25(26,27)28)15-29-24(33-23)32-20-8-7-18(14-21(20)38-2)34-9-11-39(36,37)12-10-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,35)(H2,29,31,32,33)
• InChIKey: ZUMAVVJXTLHREC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57334476) is N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCS(=O)(=O)CC4)cc3OC)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ZUMAVVJXTLHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-3-22(35)30-16-5-4-6-17(13-16)31-23-19(25(26,27)28)15-29-24(33-23)32-20-8-7-18(14-21(20)38-2)34-9-11-39(36,37)12-10-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,35)(H2,29,31,32,33).

What are the key properties of N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 562.57 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57334476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).