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

C31H39F3N6O4S — CID 140894377

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140894377) has the molecular formula C31H39F3N6O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140894377
• Molecular Formula: C31H39F3N6O4S
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.27
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: CC(C)(C)CN1CCN(Cc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C31H39F3N6O4S/c1-31(2,3)21-38-12-10-37(11-13-38)19-22-4-8-25(9-5-22)40(30(41)39-14-16-45(42,43)17-15-39)20-24-7-6-23(18-26(24)32)28-35-36-29(44-28)27(33)34/h4-9,18,27H,10-17,19-21H2,1-3H3
• InChIKey: OWCXADKZLXNIBG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 103.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140894377) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CC(C)(C)CN1CCN(Cc2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)(=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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is OWCXADKZLXNIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4S/c1-31(2,3)21-38-12-10-37(11-13-38)19-22-4-8-25(9-5-22)40(30(41)39-14-16-45(42,43)17-15-39)20-24-7-6-23(18-26(24)32)28-35-36-29(44-28)27(33)34/h4-9,18,27H,10-17,19-21H2,1-3H3.

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 648.75 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2,2-dimethylpropyl)piperazin-1-yl]methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140894377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).