N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide

C22H17F7N4O4S — CID 170591379

About N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 170591379) has the molecular formula C22H17F7N4O4S and a molecular weight of 566.46 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 170591379
• Molecular Formula: C22H17F7N4O4S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.09
• IUPAC Name: N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: O=C(N1CCS(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H17F7N4O4S/c23-17-10-13(18-30-31-19(36-18)21(24,25)26)4-5-14(17)12-33(20(34)32-6-8-38(35)9-7-32)15-2-1-3-16(11-15)37-22(27,28)29/h1-5,10-11H,6-9,12H2
• InChIKey: NIUQZLUMKCEWDZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 88.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (CID 170591379) is N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is O=C(N1CCS(=O)CC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is NIUQZLUMKCEWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F7N4O4S/c23-17-10-13(18-30-31-19(36-18)21(24,25)26)4-5-14(17)12-33(20(34)32-6-8-38(35)9-7-32)15-2-1-3-16(11-15)37-22(27,28)29/h1-5,10-11H,6-9,12H2.

What are the key properties of N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide?

N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 566.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 170591379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).