4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide

C32H36FN5O3S — CID 66895720

About 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide (PubChem CID 66895720) has the molecular formula C32H36FN5O3S and a molecular weight of 589.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide
• PubChem CID: 66895720
• Molecular Formula: C32H36FN5O3S
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.25
• IUPAC Name: 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide
• SMILES: CN1C(c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)=CNC(=O)C1Nc1ccc(N2CCS(=O)CC2)cc1
• InChI: InChI=1S/C32H36FN5O3S/c1-32(2,3)22-10-8-21(9-11-22)30(39)36-26-7-5-6-25(28(26)33)27-20-34-31(40)29(37(27)4)35-23-12-14-24(15-13-23)38-16-18-42(41)19-17-38/h5-15,20,29,35H,16-19H2,1-4H3,(H,34,40)(H,36,39)
• InChIKey: LGPYKKKBPMXINC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide (CID 66895720) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide is CN1C(c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)=CNC(=O)C1Nc1ccc(N2CCS(=O)CC2)cc1.

What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide?

The InChIKey is LGPYKKKBPMXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3S/c1-32(2,3)22-10-8-21(9-11-22)30(39)36-26-7-5-6-25(28(26)33)27-20-34-31(40)29(37(27)4)35-23-12-14-24(15-13-23)38-16-18-42(41)19-17-38/h5-15,20,29,35H,16-19H2,1-4H3,(H,34,40)(H,36,39).

What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide?

4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide has a molecular weight of 589.74 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-2-oxo-3-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]-1,3-dihydropyrazin-5-yl]phenyl]benzamide is sourced from PubChem (CID 66895720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).