6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile

C22H19FN6OS2 — CID 59161018

About 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile

6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile (PubChem CID 59161018) has the molecular formula C22H19FN6OS2 and a molecular weight of 466.57 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile
• PubChem CID: 59161018
• Molecular Formula: C22H19FN6OS2
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.10
• IUPAC Name: 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1C1CCCOC1
• InChI: InChI=1S/C22H19FN6OS2/c1-26-19-18(13-3-2-8-30-10-13)17(9-24)21(29-20(19)25)31-11-16-12-32-22(28-16)27-15-6-4-14(23)5-7-15/h4-7,12-13H,2-3,8,10-11H2,(H2,25,29)(H,27,28)
• InChIKey: YVYDKTZDDNCVLU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile (CID 59161018) is 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1C1CCCOC1.

What is the InChIKey of 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile?

The InChIKey is YVYDKTZDDNCVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6OS2/c1-26-19-18(13-3-2-8-30-10-13)17(9-24)21(29-20(19)25)31-11-16-12-32-22(28-16)27-15-6-4-14(23)5-7-15/h4-7,12-13H,2-3,8,10-11H2,(H2,25,29)(H,27,28).

What are the key properties of 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile?

6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile has a molecular weight of 466.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyano-4-(oxan-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 59161018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).