7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine

C30H33F2N5O4S — CID 59144297

About 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine

7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine (PubChem CID 59144297) has the molecular formula C30H33F2N5O4S and a molecular weight of 597.69 g/mol. Its IUPAC name is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 59144297
• Molecular Formula: C30H33F2N5O4S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.22
• IUPAC Name: 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
• SMILES: COc1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)cc1N1CCN(C)CC1
• InChI: InChI=1S/C30H33F2N5O4S/c1-35-8-10-37(11-9-35)27-18-21(6-7-28(27)40-2)33-30-34-26-5-3-4-22(29(26)41-30)20-16-24(31)23(25(32)17-20)19-36-12-14-42(38,39)15-13-36/h3-7,16-18H,8-15,19H2,1-2H3,(H,33,34)
• InChIKey: VOGVGSZORPCXIA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine (CID 59144297) is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine.

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

The canonical SMILES for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine is COc1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3o2)cc1N1CCN(C)CC1.

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

The InChIKey is VOGVGSZORPCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4S/c1-35-8-10-37(11-9-35)27-18-21(6-7-28(27)40-2)33-30-34-26-5-3-4-22(29(26)41-30)20-16-24(31)23(25(32)17-20)19-36-12-14-42(38,39)15-13-36/h3-7,16-18H,8-15,19H2,1-2H3,(H,33,34).

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

7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 597.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 59144297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).