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

C25H36F3N9O3S — CID 155270036

About 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270036) has the molecular formula C25H36F3N9O3S and a molecular weight of 599.68 g/mol. Its IUPAC name is 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270036
• Molecular Formula: C25H36F3N9O3S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: Cc1sc(N2CCN(C(=O)CN(C)C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C25H36F3N9O3S/c1-17-21(33-24(41-17)37-11-9-36(10-12-37)19(38)15-34(2)3)31-23-30-14-18(25(26,27)28)22(32-23)29-6-4-7-35-8-5-13-40-16-20(35)39/h14H,4-13,15-16H2,1-3H3,(H2,29,30,31,32)
• InChIKey: YVVMEMVQIFMAPR-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 119.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	2.27
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]-5-methyl-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]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270036) is 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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]-5-methyl-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]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is Cc1sc(N2CCN(C(=O)CN(C)C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.

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

The InChIKey is YVVMEMVQIFMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N9O3S/c1-17-21(33-24(41-17)37-11-9-36(10-12-37)19(38)15-34(2)3)31-23-30-14-18(25(26,27)28)22(32-23)29-6-4-7-35-8-5-13-40-16-20(35)39/h14H,4-13,15-16H2,1-3H3,(H2,29,30,31,32).

What are the key properties of 4-[3-[[2-[[2-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 599.68 g/mol, XLogP of 2.27, 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]-5-methyl-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).