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

C22H20F6N4O4S — CID 171831846

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

N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 171831846) has the molecular formula C22H20F6N4O4S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 171831846
• Molecular Formula: C22H20F6N4O4S
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.11
• IUPAC Name: N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: O=C(N1CCS(=O)CC1)N(Cc1ccc(C2NN=C(C(F)F)O2)cc1F)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C22H20F6N4O4S/c23-17-10-13(19-29-30-20(35-19)18(24)25)4-5-14(17)12-32(21(33)31-6-8-37(34)9-7-31)15-2-1-3-16(11-15)36-22(26,27)28/h1-5,10-11,18-19,29H,6-9,12H2
• InChIKey: BJCINKGCQJEFNN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide (CID 171831846) is N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is O=C(N1CCS(=O)CC1)N(Cc1ccc(C2NN=C(C(F)F)O2)cc1F)c1cccc(OC(F)(F)F)c1.

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

The InChIKey is BJCINKGCQJEFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O4S/c23-17-10-13(19-29-30-20(35-19)18(24)25)4-5-14(17)12-32(21(33)31-6-8-37(34)9-7-31)15-2-1-3-16(11-15)36-22(26,27)28/h1-5,10-11,18-19,29H,6-9,12H2.

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

N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 550.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-oxo-N-[3-(trifluoromethoxy)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 171831846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).