3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C26H25F3N4O5S2 — CID 162549246

About 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 162549246) has the molecular formula C26H25F3N4O5S2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 162549246
• Molecular Formula: C26H25F3N4O5S2
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.12
• IUPAC Name: 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1csc(S2(=O)(N(CC(C)C)c3ccc(C(F)(F)F)cc3OCc3ccc(-c4noc(=O)[nH]4)cc3)CC2=O)n1
• InChI: InChI=1S/C26H25F3N4O5S2/c1-15(2)11-33(40(36,14-22(40)34)25-30-16(3)13-39-25)20-9-8-19(26(27,28)29)10-21(20)37-12-17-4-6-18(7-5-17)23-31-24(35)38-32-23/h4-10,13,15H,11-12,14H2,1-3H3,(H,31,32,35)
• InChIKey: NQEPWRPAOKBMOB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 118.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 162549246) is 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one is Cc1csc(S2(=O)(N(CC(C)C)c3ccc(C(F)(F)F)cc3OCc3ccc(-c4noc(=O)[nH]4)cc3)CC2=O)n1.

What is the InChIKey of 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NQEPWRPAOKBMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5S2/c1-15(2)11-33(40(36,14-22(40)34)25-30-16(3)13-39-25)20-9-8-19(26(27,28)29)10-21(20)37-12-17-4-6-18(7-5-17)23-31-24(35)38-32-23/h4-10,13,15H,11-12,14H2,1-3H3,(H,31,32,35).

What are the key properties of 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 594.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[2-methylpropyl-[1-(4-methyl-1,3-thiazol-2-yl)-1,2-dioxothiiran-1-yl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 162549246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).