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

C30H36F4N6O3S — CID 170591336

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 170591336) has the molecular formula C30H36F4N6O3S and a molecular weight of 636.72 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 170591336
• Molecular Formula: C30H36F4N6O3S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.25
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
• SMILES: CC(C)(F)CN1CCN(Cc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)CC3)cc2)CC1
• InChI: InChI=1S/C30H36F4N6O3S/c1-30(2,34)20-38-11-9-37(10-12-38)18-21-3-7-24(8-4-21)40(29(41)39-13-15-44(42)16-14-39)19-23-6-5-22(17-25(23)31)27-35-36-28(43-27)26(32)33/h3-8,17,26H,9-16,18-20H2,1-2H3
• InChIKey: WYNDLCWWQYURQB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	4.87
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]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide (CID 170591336) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide is CC(C)(F)CN1CCN(Cc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)CC3)cc2)CC1.

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

The InChIKey is WYNDLCWWQYURQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N6O3S/c1-30(2,34)20-38-11-9-37(10-12-38)18-21-3-7-24(8-4-21)40(29(41)39-13-15-44(42)16-14-39)19-23-6-5-22(17-25(23)31)27-35-36-28(43-27)26(32)33/h3-8,17,26H,9-16,18-20H2,1-2H3.

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 636.72 g/mol, XLogP of 4.87, 9 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]-N-[4-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 170591336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).