[(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane

C18H25ClN6O2S — CID 166484081

About [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane

[(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 166484081) has the molecular formula C18H25ClN6O2S and a molecular weight of 424.96 g/mol. Its IUPAC name is [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane
• PubChem CID: 166484081
• Molecular Formula: C18H25ClN6O2S
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.14
• IUPAC Name: [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane
• SMILES: [H]N=[S@@](C)(=O)[C@H](C)C[C@@H](C)Oc1ncc([C@@](C)(CC)N=[N+]=[N-])c2cc(Cl)ncc12
• InChI: InChI=1S/C18H25ClN6O2S/c1-6-18(4,24-25-20)15-10-23-17(14-9-22-16(19)8-13(14)15)27-11(2)7-12(3)28(5,21)26/h8-12,21H,6-7H2,1-5H3/t11-,12-,18-,28+/m1/s1
• InChIKey: IIPXRGXBWUHHGB-JREMXKSZSA-N
• XLogP: 5.44
• TPSA: 124.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane?

The IUPAC name of [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane (CID 166484081) is [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=[S@@](C)(=O)[C@H](C)C[C@@H](C)Oc1ncc([C@@](C)(CC)N=[N+]=[N-])c2cc(Cl)ncc12.

What is the InChIKey of [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane?

The InChIKey is IIPXRGXBWUHHGB-JREMXKSZSA-N. The full InChI is InChI=1S/C18H25ClN6O2S/c1-6-18(4,24-25-20)15-10-23-17(14-9-22-16(19)8-13(14)15)27-11(2)7-12(3)28(5,21)26/h8-12,21H,6-7H2,1-5H3/t11-,12-,18-,28+/m1/s1.

What are the key properties of [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane?

[(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 424.96 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166484081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).