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

C29H31F2N5O3S — CID 59144258

About 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(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-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine (PubChem CID 59144258) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(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-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 59144258
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine
• SMILES: CN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2)CC1
• InChI: InChI=1S/C29H31F2N5O3S/c1-34-9-11-36(12-10-34)22-7-5-21(6-8-22)32-29-33-27-4-2-3-23(28(27)39-29)20-17-25(30)24(26(31)18-20)19-35-13-15-40(37,38)16-14-35/h2-8,17-18H,9-16,19H2,1H3,(H,32,33)
• InChIKey: ABBKJCSGJMMKPH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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-(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-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine (CID 59144258) is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(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-(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-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine is CN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2)CC1.

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

The InChIKey is ABBKJCSGJMMKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-34-9-11-36(12-10-34)22-7-5-21(6-8-22)32-29-33-27-4-2-3-23(28(27)39-29)20-17-25(30)24(26(31)18-20)19-35-13-15-40(37,38)16-14-35/h2-8,17-18H,9-16,19H2,1H3,(H,32,33).

What are the key properties of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(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-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 567.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-methylpiperazin-1-yl)phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 59144258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).