[3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate

C26H27N5O11S — CID 146263577

About [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate

[3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate (PubChem CID 146263577) has the molecular formula C26H27N5O11S and a molecular weight of 617.59 g/mol. Its IUPAC name is [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate.

Molecular Properties

• Compound Name: [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
• PubChem CID: 146263577
• Molecular Formula: C26H27N5O11S
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.14
• IUPAC Name: [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
• SMILES: COC(=O)Oc1cccc2c(=O)n(CC(=O)NC(C)C(O)Nc3ccc(S(=O)(=O)Nc4nc(C)c(C)o4)cc3)c(=O)oc12
• InChI: InChI=1S/C26H27N5O11S/c1-13-15(3)40-24(28-13)30-43(37,38)17-10-8-16(9-11-17)29-22(33)14(2)27-20(32)12-31-23(34)18-6-5-7-19(41-26(36)39-4)21(18)42-25(31)35/h5-11,14,22,29,33H,12H2,1-4H3,(H,27,32)(H,28,30)
• InChIKey: JIOWUUDGINXDKT-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 221.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?

The IUPAC name of [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate (CID 146263577) is [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate.

What is the SMILES notation for [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?

The canonical SMILES for [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate is COC(=O)Oc1cccc2c(=O)n(CC(=O)NC(C)C(O)Nc3ccc(S(=O)(=O)Nc4nc(C)c(C)o4)cc3)c(=O)oc12.

What is the InChIKey of [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?

The InChIKey is JIOWUUDGINXDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O11S/c1-13-15(3)40-24(28-13)30-43(37,38)17-10-8-16(9-11-17)29-22(33)14(2)27-20(32)12-31-23(34)18-6-5-7-19(41-26(36)39-4)21(18)42-25(31)35/h5-11,14,22,29,33H,12H2,1-4H3,(H,27,32)(H,28,30).

What are the key properties of [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?

[3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate has a molecular weight of 617.59 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate is sourced from PubChem (CID 146263577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).