[4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol

C25H29F3N4O4S — CID 162598430

About [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol

[4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol (PubChem CID 162598430) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol.

Molecular Properties

• Compound Name: [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol
• PubChem CID: 162598430
• Molecular Formula: C25H29F3N4O4S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.19
• IUPAC Name: [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol
• SMILES: CC(C)(C)c1ccc(N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)C(O)N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C25H29F3N4O4S/c1-24(2,3)19-8-10-20(11-9-19)32(23(33)31-12-14-37(34,35)15-13-31)16-17-4-6-18(7-5-17)21-29-30-22(36-21)25(26,27)28/h4-11,23,33H,12-16H2,1-3H3
• InChIKey: LYAKUDPBSDZYBS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol?

The IUPAC name of [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol (CID 162598430) is [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol.

What is the SMILES notation for [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol?

The canonical SMILES for [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol is CC(C)(C)c1ccc(N(Cc2ccc(-c3nnc(C(F)(F)F)o3)cc2)C(O)N2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol?

The InChIKey is LYAKUDPBSDZYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-24(2,3)19-8-10-20(11-9-19)32(23(33)31-12-14-37(34,35)15-13-31)16-17-4-6-18(7-5-17)21-29-30-22(36-21)25(26,27)28/h4-11,23,33H,12-16H2,1-3H3.

What are the key properties of [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol?

[4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol has a molecular weight of 538.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-(1,1-dioxo-1,4-thiazinan-4-yl)methanol is sourced from PubChem (CID 162598430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).