1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine

C₂₀H₁₇FN₄O₂S — CID 159328725

About 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine

1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine (PubChem CID 159328725) has the molecular formula C₂₀H₁₇FN₄O₂S and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
• PubChem CID: 159328725
• Molecular Formula: C₂₀H₁₇FN₄O₂S
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.11
• IUPAC Name: 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine
• SMILES: C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3F)o2)c1
• InChI: InChI=1S/C20H17FN4O2S/c1-28(2,26)25-15-5-3-4-14(10-15)24-20-23-12-18(27-20)17-7-6-13-11-22-9-8-16(13)19(17)21/h3-12H,1H2,2H3,(H,23,24)(H,25,26)
• InChIKey: MMOZKJPCCSTVFD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

The IUPAC name of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine (CID 159328725) is 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine is C=S(C)(=O)Nc1cccc(Nc2ncc(-c3ccc4cnccc4c3F)o2)c1.

What is the InChIKey of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

The InChIKey is MMOZKJPCCSTVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-28(2,26)25-15-5-3-4-14(10-15)24-20-23-12-18(27-20)17-7-6-13-11-22-9-8-16(13)19(17)21/h3-12H,1H2,2H3,(H,23,24)(H,25,26).

What are the key properties of 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine?

1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine has a molecular weight of 396.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(5-fluoroisoquinolin-6-yl)-1,3-oxazol-2-yl]-3-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzene-1,3-diamine is sourced from PubChem (CID 159328725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159328725 — identifiers, structure, computed properties (public domain)

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