4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C21H30F3N7O4S2 — CID 155270052

About 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270052) has the molecular formula C21H30F3N7O4S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270052
• Molecular Formula: C21H30F3N7O4S2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: Cc1sc(N(C)CCS(C)(=O)=O)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C21H30F3N7O4S2/c1-14-17(29-20(36-14)30(2)9-12-37(3,33)34)27-19-26-13-15(21(22,23)24)18(28-19)25-6-4-7-31-8-11-35-10-5-16(31)32/h13H,4-12H2,1-3H3,(H2,25,26,27,28)
• InChIKey: RUPWSINPDXWIHK-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270052) is 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

What is the SMILES notation for 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The canonical SMILES for 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is Cc1sc(N(C)CCS(C)(=O)=O)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

What is the InChIKey of 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The InChIKey is RUPWSINPDXWIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N7O4S2/c1-14-17(29-20(36-14)30(2)9-12-37(3,33)34)27-19-26-13-15(21(22,23)24)18(28-19)25-6-4-7-31-8-11-35-10-5-16(31)32/h13H,4-12H2,1-3H3,(H2,25,26,27,28).

What are the key properties of 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 565.64 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[5-methyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).