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

C27H30F3N5O3S — CID 170591405

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide (PubChem CID 170591405) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 170591405
• Molecular Formula: C27H30F3N5O3S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide
• SMILES: CN1CCC(c2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)CC3)cc2)CC1
• InChI: InChI=1S/C27H30F3N5O3S/c1-33-10-8-19(9-11-33)18-4-6-22(7-5-18)35(27(36)34-12-14-39(37)15-13-34)17-21-3-2-20(16-23(21)28)25-31-32-26(38-25)24(29)30/h2-7,16,19,24H,8-15,17H2,1H3
• InChIKey: IPVHQVZVOUHUQE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 82.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide (CID 170591405) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide is CN1CCC(c2ccc(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-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide?

The InChIKey is IPVHQVZVOUHUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-33-10-8-19(9-11-33)18-4-6-22(7-5-18)35(27(36)34-12-14-39(37)15-13-34)17-21-3-2-20(16-23(21)28)25-31-32-26(38-25)24(29)30/h2-7,16,19,24H,8-15,17H2,1H3.

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 170591405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).