1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one

C20H17F3N6O2S — CID 123158937

About 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one (PubChem CID 123158937) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
• PubChem CID: 123158937
• Molecular Formula: C20H17F3N6O2S
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.11
• IUPAC Name: 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCNCC3=O)s2)c1
• InChI: InChI=1S/C20H17F3N6O2S/c1-11-6-12(8-13(7-11)27-19-25-3-2-15(28-19)20(21,22)23)14-9-26-17(32-14)18(31)29-5-4-24-10-16(29)30/h2-3,6-9,24H,4-5,10H2,1H3,(H,25,27,28)
• InChIKey: MFAQANHFBAZWBU-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?

The IUPAC name of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one (CID 123158937) is 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one.

What is the SMILES notation for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?

The canonical SMILES for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(=O)N3CCNCC3=O)s2)c1.

What is the InChIKey of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?

The InChIKey is MFAQANHFBAZWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-11-6-12(8-13(7-11)27-19-25-3-2-15(28-19)20(21,22)23)14-9-26-17(32-14)18(31)29-5-4-24-10-16(29)30/h2-3,6-9,24H,4-5,10H2,1H3,(H,25,27,28).

What are the key properties of 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one?

1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one has a molecular weight of 462.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 123158937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).