N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide

C22H18F6N4O5S — CID 140894566

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 140894566) has the molecular formula C22H18F6N4O5S and a molecular weight of 564.46 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894566
• Molecular Formula: C22H18F6N4O5S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 564.09
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: O=C(N1CCS(=O)(=O)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H18F6N4O5S/c23-17-10-13(19-29-30-20(36-19)18(24)25)4-5-14(17)12-32(21(33)31-6-8-38(34,35)9-7-31)15-2-1-3-16(11-15)37-22(26,27)28/h1-5,10-11,18H,6-9,12H2
• InChIKey: UATGAMGLJUAGTC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (CID 140894566) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

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

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

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

The InChIKey is UATGAMGLJUAGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O5S/c23-17-10-13(19-29-30-20(36-19)18(24)25)4-5-14(17)12-32(21(33)31-6-8-38(34,35)9-7-31)15-2-1-3-16(11-15)37-22(26,27)28/h1-5,10-11,18H,6-9,12H2.

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 564.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).