4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C24H34F3N9O3S — CID 155270162

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

4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270162) has the molecular formula C24H34F3N9O3S and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270162
• Molecular Formula: C24H34F3N9O3S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.25
• IUPAC Name: 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: CN(C)CC(=O)N1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)cs2)CC1
• InChI: InChI=1S/C24H34F3N9O3S/c1-33(2)14-19(37)35-8-10-36(11-9-35)23-31-18(16-40-23)30-22-29-13-17(24(25,26)27)21(32-22)28-5-3-6-34-7-4-12-39-15-20(34)38/h13,16H,3-12,14-15H2,1-2H3,(H2,28,29,30,32)
• InChIKey: HYSPUWAYVGWUFM-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 119.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	1.96
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-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270162) is 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN(C)CC(=O)N1CCN(c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOCC4=O)n3)cs2)CC1.

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

The InChIKey is HYSPUWAYVGWUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N9O3S/c1-33(2)14-19(37)35-8-10-36(11-9-35)23-31-18(16-40-23)30-22-29-13-17(24(25,26)27)21(32-22)28-5-3-6-34-7-4-12-39-15-20(34)38/h13,16H,3-12,14-15H2,1-2H3,(H2,28,29,30,32).

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

4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 585.66 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).