[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate

C25H32F2N2O4S — CID 145101780

About [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate

[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate (PubChem CID 145101780) has the molecular formula C25H32F2N2O4S and a molecular weight of 494.60 g/mol. Its IUPAC name is [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate.

Molecular Properties

• Compound Name: [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate
• PubChem CID: 145101780
• Molecular Formula: C25H32F2N2O4S
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.21
• IUPAC Name: [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate
• SMILES: CC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(OC=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H32F2N2O4S/c1-17(29(32-16-30)24(31)33-25(2,3)4)20-14-21(26)19(13-22(20)27)15-28-12-8-11-23(34-28)18-9-6-5-7-10-18/h6,9-10,13-14,16-17,23H,5,7-8,11-12,15H2,1-4H3
• InChIKey: XQBSDNMPEFOIGH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate?

The IUPAC name of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate (CID 145101780) is [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate.

What is the SMILES notation for [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate?

The canonical SMILES for [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate is CC(c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F)N(OC=O)C(=O)OC(C)(C)C.

What is the InChIKey of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate?

The InChIKey is XQBSDNMPEFOIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O4S/c1-17(29(32-16-30)24(31)33-25(2,3)4)20-14-21(26)19(13-22(20)27)15-28-12-8-11-23(34-28)18-9-6-5-7-10-18/h6,9-10,13-14,16-17,23H,5,7-8,11-12,15H2,1-4H3.

What are the key properties of [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate?

[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate has a molecular weight of 494.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] formate is sourced from PubChem (CID 145101780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).