2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

C21H21BrF2N2OS — CID 27765001

IUPAC2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C21H21BrF2N2OS/c22-21-7-12-3-13(8-21)6-20(5-12,11-21)9-18(27)26-19-25-17(10-28-19)14-1-2-15(23)16(24)4-14/h1-2,4,10,12-13H,3,5-9,11H2,(H,25,26,27)/t12-,13+,20?,21?
InChIKeyNKFGBFTYHRSDSC-GWEVUABKSA-N
MW467.38 g/mol
LogP6.15
Rot. Bonds4

About 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 27765001) has the molecular formula C21H21BrF2N2OS and a molecular weight of 467.38 g/mol. Its IUPAC name is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID27765001
Molecular FormulaC21H21BrF2N2OS
Molecular Weight467.38 g/mol
Exact Mass466.05
IUPAC Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIInChI=1S/C21H21BrF2N2OS/c22-21-7-12-3-13(8-21)6-20(5-12,11-21)9-18(27)26-19-25-17(10-28-19)14-1-2-15(23)16(24)4-14/h1-2,4,10,12-13H,3,5-9,11H2,(H,25,26,27)/t12-,13+,20?,21?
InChIKeyNKFGBFTYHRSDSC-GWEVUABKSA-N
XLogP6.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
N-[3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55667223
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 9430691
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)acetamide
CID 8801298
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9046754
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 18268670
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 16910410
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 30736458
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2109084
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide
CID 108754425
2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 98625915

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 27765001) is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1nc(-c2ccc(F)c(F)c2)cs1.
What is the InChIKey of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is NKFGBFTYHRSDSC-GWEVUABKSA-N. The full InChI is InChI=1S/C21H21BrF2N2OS/c22-21-7-12-3-13(8-21)6-20(5-12,11-21)9-18(27)26-19-25-17(10-28-19)14-1-2-15(23)16(24)4-14/h1-2,4,10,12-13H,3,5-9,11H2,(H,25,26,27)/t12-,13+,20?,21?.
What are the key properties of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 467.38 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 27765001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).