1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one

C29H27F2N3O4S — CID 59144323

About 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one

1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one (PubChem CID 59144323) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one
• PubChem CID: 59144323
• Molecular Formula: C29H27F2N3O4S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1c1ccc(Cc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)cc1
• InChI: InChI=1S/C29H27F2N3O4S/c30-24-16-20(17-25(31)23(24)18-33-11-13-39(36,37)14-12-33)22-3-1-4-26-29(22)38-27(32-26)15-19-6-8-21(9-7-19)34-10-2-5-28(34)35/h1,3-4,6-9,16-17H,2,5,10-15,18H2
• InChIKey: HAMVPUDATYEQMC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one (CID 59144323) is 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(Cc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)cc1.

What is the InChIKey of 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one?

The InChIKey is HAMVPUDATYEQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c30-24-16-20(17-25(31)23(24)18-33-11-13-39(36,37)14-12-33)22-3-1-4-26-29(22)38-27(32-26)15-19-6-8-21(9-7-19)34-10-2-5-28(34)35/h1,3-4,6-9,16-17H,2,5,10-15,18H2.

What are the key properties of 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one?

1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 551.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-1,3-benzoxazol-2-yl]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 59144323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).