tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate

C29H34N6O6S — CID 87130291

About tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate

tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate (PubChem CID 87130291) has the molecular formula C29H34N6O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate
• PubChem CID: 87130291
• Molecular Formula: C29H34N6O6S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.23
• IUPAC Name: tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate
• SMILES: COc1ccc2nccc(CC(C)(NCC3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)NC(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C29H34N6O6S/c1-28(2,3)41-26(37)34-29(4,13-17-10-11-30-20-7-9-24(39-5)33-25(17)20)31-14-19-15-35(27(38)40-19)18-6-8-22-21(12-18)32-23(36)16-42-22/h6-12,19,31H,13-16H2,1-5H3,(H,32,36)(H,34,37)
• InChIKey: CCOADMXUEXVOOE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 144.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate (CID 87130291) is tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate is COc1ccc2nccc(CC(C)(NCC3CN(c4ccc5c(c4)NC(=O)CS5)C(=O)O3)NC(=O)OC(C)(C)C)c2n1.

What is the InChIKey of tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate?

The InChIKey is CCOADMXUEXVOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6S/c1-28(2,3)41-26(37)34-29(4,13-17-10-11-30-20-7-9-24(39-5)33-25(17)20)31-14-19-15-35(27(38)40-19)18-6-8-22-21(12-18)32-23(36)16-42-22/h6-12,19,31H,13-16H2,1-5H3,(H,32,36)(H,34,37).

What are the key properties of tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate?

tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate has a molecular weight of 594.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(6-methoxy-1,5-naphthyridin-4-yl)-2-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 87130291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).