5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one

C25H19Cl3F3N5O5S — CID 159891821

About 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one

5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 159891821) has the molecular formula C25H19Cl3F3N5O5S and a molecular weight of 664.88 g/mol. Its IUPAC name is 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 159891821
• Molecular Formula: C25H19Cl3F3N5O5S
• Molecular Weight: 664.88 g/mol
• Exact Mass: 663.01
• IUPAC Name: 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: O=C(Cn1cc([N+](=O)[O-])cc(C(F)(F)F)c1=O)N1CCC(c2nc(C3=NOC(c4c(Cl)cc(Cl)cc4Cl)C3)cs2)CC1
• InChI: InChI=1S/C25H19Cl3F3N5O5S/c26-13-5-16(27)22(17(28)6-13)20-8-18(33-41-20)19-11-42-23(32-19)12-1-3-34(4-2-12)21(37)10-35-9-14(36(39)40)7-15(24(35)38)25(29,30)31/h5-7,9,11-12,20H,1-4,8,10H2
• InChIKey: NUVSJGVBDUUBIG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 119.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	6.46
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 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one (CID 159891821) is 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc([N+](=O)[O-])cc(C(F)(F)F)c1=O)N1CCC(c2nc(C3=NOC(c4c(Cl)cc(Cl)cc4Cl)C3)cs2)CC1.

What is the InChIKey of 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is NUVSJGVBDUUBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3F3N5O5S/c26-13-5-16(27)22(17(28)6-13)20-8-18(33-41-20)19-11-42-23(32-19)12-1-3-34(4-2-12)21(37)10-35-9-14(36(39)40)7-15(24(35)38)25(29,30)31/h5-7,9,11-12,20H,1-4,8,10H2.

What are the key properties of 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one?

5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 664.88 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-1-[2-oxo-2-[4-[4-[5-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 159891821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).