[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone

C₂₂H₂₂FN₅OS — CID 142567180

About [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone

[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 142567180) has the molecular formula C₂₂H₂₂FN₅OS and a molecular weight of 423.52 g/mol. Its IUPAC name is [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 142567180
• Molecular Formula: C₂₂H₂₂FN₅OS
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.15
• IUPAC Name: [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone
• SMILES: Cc1nc(C(=O)N2CCC3CC2(CNc2ccc(F)cc2)C3)c(-c2cnccn2)s1
• InChI: InChI=1S/C22H22FN5OS/c1-14-27-19(20(30-14)18-12-24-7-8-25-18)21(29)28-9-6-15-10-22(28,11-15)13-26-17-4-2-16(23)3-5-17/h2-5,7-8,12,15,26H,6,9-11,13H2,1H3
• InChIKey: UZOWFGABYOQSBB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone (CID 142567180) is [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC3CC2(CNc2ccc(F)cc2)C3)c(-c2cnccn2)s1.

What is the InChIKey of [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone?

The InChIKey is UZOWFGABYOQSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-14-27-19(20(30-14)18-12-24-7-8-25-18)21(29)28-9-6-15-10-22(28,11-15)13-26-17-4-2-16(23)3-5-17/h2-5,7-8,12,15,26H,6,9-11,13H2,1H3.

What are the key properties of [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone?

[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 423.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrazin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 142567180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142567180 — identifiers, structure, computed properties (public domain)

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