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

C20H23BrF2N4OS — CID 24626198

IUPAC2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc1-c1nccn1C(F)F
InChIInChI=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)
InChIKeyGCXMFJPHFGIHAI-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.77
Rot. Bonds5

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 Name2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID24626198
Molecular FormulaC20H23BrF2N4OS
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC Name2-(3-bromo-1-adamantyl)-N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCc1nc(NC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)sc1-c1nccn1C(F)F
InChIInChI=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)
InChIKeyGCXMFJPHFGIHAI-UHFFFAOYSA-N
XLogP5.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).