6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

C23H21FN6S2 — CID 59161020

About 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59161020) has the molecular formula C23H21FN6S2 and a molecular weight of 464.60 g/mol. Its IUPAC name is 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59161020
• Molecular Formula: C23H21FN6S2
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.13
• IUPAC Name: 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1C1CCCCC1
• InChI: InChI=1S/C23H21FN6S2/c1-27-20-19(14-5-3-2-4-6-14)18(11-25)22(30-21(20)26)31-12-17-13-32-23(29-17)28-16-9-7-15(24)8-10-16/h7-10,13-14H,2-6,12H2,(H2,26,30)(H,28,29)
• InChIKey: HXRDKLXSEJOYMX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 91.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 59161020) is 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1C1CCCCC1.

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

The InChIKey is HXRDKLXSEJOYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6S2/c1-27-20-19(14-5-3-2-4-6-14)18(11-25)22(30-21(20)26)31-12-17-13-32-23(29-17)28-16-9-7-15(24)8-10-16/h7-10,13-14H,2-6,12H2,(H2,26,30)(H,28,29).

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

6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 464.60 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-cyclohexyl-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59161020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).