N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide

C23H24ClFN4O2S — CID 155883508

About N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide

N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883508) has the molecular formula C23H24ClFN4O2S and a molecular weight of 474.99 g/mol. Its IUPAC name is N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883508
• Molecular Formula: C23H24ClFN4O2S
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.13
• IUPAC Name: N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3cnc(C#CC4CC4)s3)N2)c1Cl
• InChI: InChI=1S/C23H24ClFN4O2S/c1-12(2)23(31)27-10-14-6-7-15(25)20(21(14)24)22-28-16(9-18(30)29-22)17-11-26-19(32-17)8-5-13-3-4-13/h6-7,11-13,16,22,28H,3-4,9-10H2,1-2H3,(H,27,31)(H,29,30)
• InChIKey: GWBWCZOBKGRZTD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (CID 155883508) is N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3cnc(C#CC4CC4)s3)N2)c1Cl.

What is the InChIKey of N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?

The InChIKey is GWBWCZOBKGRZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2S/c1-12(2)23(31)27-10-14-6-7-15(25)20(21(14)24)22-28-16(9-18(30)29-22)17-11-26-19(32-17)8-5-13-3-4-13/h6-7,11-13,16,22,28H,3-4,9-10H2,1-2H3,(H,27,31)(H,29,30).

What are the key properties of N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?

N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 474.99 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).