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

C28H34F2N2O4S — CID 145101833

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

[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] but-2-ynoate (PubChem CID 145101833) has the molecular formula C28H34F2N2O4S and a molecular weight of 532.65 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] but-2-ynoate.

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] but-2-ynoate
• PubChem CID: 145101833
• Molecular Formula: C28H34F2N2O4S
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.22
• IUPAC Name: [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] but-2-ynoate
• SMILES: CC#CC(=O)ON(C(=O)OC(C)(C)C)C(C)c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F
• InChI: InChI=1S/C28H34F2N2O4S/c1-6-11-26(33)36-32(27(34)35-28(3,4)5)19(2)22-17-23(29)21(16-24(22)30)18-31-15-10-14-25(37-31)20-12-8-7-9-13-20/h8,12-13,16-17,19,25H,7,9-10,14-15,18H2,1-5H3
• InChIKey: JXCNHFVRDVTUBM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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] but-2-ynoate?

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] but-2-ynoate (CID 145101833) is [1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] but-2-ynoate.

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] but-2-ynoate?

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] but-2-ynoate is CC#CC(=O)ON(C(=O)OC(C)(C)C)C(C)c1cc(F)c(CN2CCCC(C3=CCCC=C3)S2)cc1F.

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] but-2-ynoate?

The InChIKey is JXCNHFVRDVTUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O4S/c1-6-11-26(33)36-32(27(34)35-28(3,4)5)19(2)22-17-23(29)21(16-24(22)30)18-31-15-10-14-25(37-31)20-12-8-7-9-13-20/h8,12-13,16-17,19,25H,7,9-10,14-15,18H2,1-5H3.

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] but-2-ynoate?

[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] but-2-ynoate has a molecular weight of 532.65 g/mol, XLogP of 6.63, 5 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] but-2-ynoate is sourced from PubChem (CID 145101833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).