2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H19F3N6O3S — CID 2889942

About 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2889942) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 2889942
• Molecular Formula: C23H19F3N6O3S
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1ccc(-c2nn3c(=O)cc(N4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)nc3s2)cc1
• InChI: InChI=1S/C23H19F3N6O3S/c1-14-2-4-15(5-3-14)21-28-31-20(33)13-19(27-22(31)36-21)30-10-8-29(9-11-30)17-7-6-16(23(24,25)26)12-18(17)32(34)35/h2-7,12-13H,8-11H2,1H3
• InChIKey: LOFYMOWRTWNCHC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 96.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 2889942) is 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(-c2nn3c(=O)cc(N4CCN(c5ccc(C(F)(F)F)cc5[N+](=O)[O-])CC4)nc3s2)cc1.

What is the InChIKey of 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is LOFYMOWRTWNCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c1-14-2-4-15(5-3-14)21-28-31-20(33)13-19(27-22(31)36-21)30-10-8-29(9-11-30)17-7-6-16(23(24,25)26)12-18(17)32(34)35/h2-7,12-13H,8-11H2,1H3.

What are the key properties of 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 516.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2889942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).