2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C20H23BrF2N4OS — CID 24626198

About 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 24626198) has the molecular formula C20H23BrF2N4OS and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 24626198
• Molecular Formula: C20H23BrF2N4OS
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.07
• IUPAC Name: 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1nc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc1-c1nccn1C(F)F
• InChI: InChI=1S/C20H23BrF2N4OS/c1-11-15(16-24-2-3-27(16)17(22)23)29-18(25-11)26-14(28)9-19-5-12-4-13(6-19)8-20(21,7-12)10-19/h2-3,12-13,17H,4-10H2,1H3,(H,25,26,28)
• InChIKey: GCXMFJPHFGIHAI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 24626198) is 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is Cc1nc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc1-c1nccn1C(F)F.

What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is GCXMFJPHFGIHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N4OS/c1-11-15(16-24-2-3-27(16)17(22)23)29-18(25-11)26-14(28)9-19-5-12-4-13(6-19)8-20(21,7-12)10-19/h2-3,12-13,17H,4-10H2,1H3,(H,25,26,28).

What are the key properties of 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 485.40 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24626198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).