5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

C25H22N4O3S — CID 130245838

About 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 130245838) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• PubChem CID: 130245838
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
• SMILES: COc1cc(N2C(=S)N(c3cnc(C#N)c(C)c3)C(=O)C23CCC3)ccc1-c1ccc(C)o1
• InChI: InChI=1S/C25H22N4O3S/c1-15-11-18(14-27-20(15)13-26)28-23(30)25(9-4-10-25)29(24(28)33)17-6-7-19(22(12-17)31-3)21-8-5-16(2)32-21/h5-8,11-12,14H,4,9-10H2,1-3H3
• InChIKey: MABRVIGGDBJMIU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 82.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The IUPAC name of 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 130245838) is 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is COc1cc(N2C(=S)N(c3cnc(C#N)c(C)c3)C(=O)C23CCC3)ccc1-c1ccc(C)o1.

What is the InChIKey of 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

The InChIKey is MABRVIGGDBJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-15-11-18(14-27-20(15)13-26)28-23(30)25(9-4-10-25)29(24(28)33)17-6-7-19(22(12-17)31-3)21-8-5-16(2)32-21/h5-8,11-12,14H,4,9-10H2,1-3H3.

What are the key properties of 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?

5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 458.54 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 130245838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).