(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile

C₁₈H₂₈N₄OS — CID 153036522

About (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile

(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile (PubChem CID 153036522) has the molecular formula C₁₈H₂₈N₄OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
• PubChem CID: 153036522
• Molecular Formula: C₁₈H₂₈N₄OS
• Molecular Weight: 348.52 g/mol
• Exact Mass: 348.20
• IUPAC Name: (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
• SMILES: N#CN1CC[C@@H]2CCN(C3NCC(C4CCCCC4)S3)C(=O)[C@H]2C1
• InChI: InChI=1S/C18H28N4OS/c19-12-21-8-6-13-7-9-22(17(23)15(13)11-21)18-20-10-16(24-18)14-4-2-1-3-5-14/h13-16,18,20H,1-11H2/t13-,15+,16?,18?/m1/s1
• InChIKey: SYWOZQHAYGIYLF-SPCOIHFJSA-N
• XLogP: 2.21
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.52
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?

The IUPAC name of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile (CID 153036522) is (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile.

What is the SMILES notation for (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?

The canonical SMILES for (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile is N#CN1CC[C@@H]2CCN(C3NCC(C4CCCCC4)S3)C(=O)[C@H]2C1.

What is the InChIKey of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?

The InChIKey is SYWOZQHAYGIYLF-SPCOIHFJSA-N. The full InChI is InChI=1S/C18H28N4OS/c19-12-21-8-6-13-7-9-22(17(23)15(13)11-21)18-20-10-16(24-18)14-4-2-1-3-5-14/h13-16,18,20H,1-11H2/t13-,15+,16?,18?/m1/s1.

What are the key properties of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?

(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile has a molecular weight of 348.52 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile is sourced from PubChem (CID 153036522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153036522 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.