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

C32H37F2N5O4S — CID 59144226

About 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine

7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine (PubChem CID 59144226) has the molecular formula C32H37F2N5O4S and a molecular weight of 625.74 g/mol. Its IUPAC name is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-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-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 59144226
• Molecular Formula: C32H37F2N5O4S
• Molecular Weight: 625.74 g/mol
• Exact Mass: 625.25
• IUPAC Name: 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine
• SMILES: COCCN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2C)CC1
• InChI: InChI=1S/C32H37F2N5O4S/c1-22-18-24(6-7-30(22)39-10-8-37(9-11-39)12-15-42-2)35-32-36-29-5-3-4-25(31(29)43-32)23-19-27(33)26(28(34)20-23)21-38-13-16-44(40,41)17-14-38/h3-7,18-20H,8-17,21H2,1-2H3,(H,35,36)
• InChIKey: PDNRWUNIOSGHNG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-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-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine (CID 59144226) is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-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-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-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-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine is COCCN1CCN(c2ccc(Nc3nc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2C)CC1.

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

The InChIKey is PDNRWUNIOSGHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O4S/c1-22-18-24(6-7-30(22)39-10-8-37(9-11-39)12-15-42-2)35-32-36-29-5-3-4-25(31(29)43-32)23-19-27(33)26(28(34)20-23)21-38-13-16-44(40,41)17-14-38/h3-7,18-20H,8-17,21H2,1-2H3,(H,35,36).

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

7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine has a molecular weight of 625.74 g/mol, XLogP of 4.82, 9 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-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylphenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 59144226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).