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

C27H30F3N5O4S — CID 140895019

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-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]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 140895019) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 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]-1,1-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-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 140895019
• Molecular Formula: C27H30F3N5O4S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: CN1CCC(c2ccc(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)C(=O)N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C27H30F3N5O4S/c1-33-10-8-19(9-11-33)18-4-6-22(7-5-18)35(27(36)34-12-14-40(37,38)15-13-34)17-21-3-2-20(16-23(21)28)25-31-32-26(39-25)24(29)30/h2-7,16,19,24H,8-15,17H2,1H3
• InChIKey: VIGURFJWWMJCQO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 99.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.48
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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 140895019) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CN1CCC(c2ccc(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-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is VIGURFJWWMJCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-33-10-8-19(9-11-33)18-4-6-22(7-5-18)35(27(36)34-12-14-40(37,38)15-13-34)17-21-3-2-20(16-23(21)28)25-31-32-26(39-25)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]-1,1-dioxo-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]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 4.48, 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]-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 140895019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).