4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one

C23H30F3N7O2S — CID 172754561

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

4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one (PubChem CID 172754561) has the molecular formula C23H30F3N7O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one
• PubChem CID: 172754561
• Molecular Formula: C23H30F3N7O2S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.21
• IUPAC Name: 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one
• SMILES: Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CC=COCC2=O)n1
• InChI: InChI=1S/C23H30F3N7O2S/c1-15-20(36-21(29-15)16-5-10-32(2)11-6-16)31-22-28-13-17(23(24,25)26)19(30-22)27-7-3-8-33-9-4-12-35-14-18(33)34/h4,12-13,16H,3,5-11,14H2,1-2H3,(H2,27,28,30,31)
• InChIKey: KVKXNTYLFZUHMC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one?

The IUPAC name of 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one (CID 172754561) is 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one.

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

The canonical SMILES for 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one is Cc1nc(C2CCN(C)CC2)sc1Nc1ncc(C(F)(F)F)c(NCCCN2CC=COCC2=O)n1.

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

The InChIKey is KVKXNTYLFZUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O2S/c1-15-20(36-21(29-15)16-5-10-32(2)11-6-16)31-22-28-13-17(23(24,25)26)19(30-22)27-7-3-8-33-9-4-12-35-14-18(33)34/h4,12-13,16H,3,5-11,14H2,1-2H3,(H2,27,28,30,31).

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

4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one has a molecular weight of 525.60 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[4-methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5H-1,4-oxazepin-3-one is sourced from PubChem (CID 172754561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).