2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide

C20H19BrN2OS — CID 108748042

IUPAC2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1ccc(-c2csc(-c3ccccc3C)n2)cc1
InChIInChI=1S/C20H19BrN2OS/c1-3-17(21)19(24)22-15-10-8-14(9-11-15)18-12-25-20(23-18)16-7-5-4-6-13(16)2/h4-12,17H,3H2,1-2H3,(H,22,24)
InChIKeyWKZMCFXGSIKNCG-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.90
Rot. Bonds5

About 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide

2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide (PubChem CID 108748042) has the molecular formula C20H19BrN2OS and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide
PubChem CID108748042
Molecular FormulaC20H19BrN2OS
Molecular Weight415.36 g/mol
Exact Mass414.04
IUPAC Name2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide
SMILESCCC(Br)C(=O)Nc1ccc(-c2csc(-c3ccccc3C)n2)cc1
InChIInChI=1S/C20H19BrN2OS/c1-3-17(21)19(24)22-15-10-8-14(9-11-15)18-12-25-20(23-18)16-7-5-4-6-13(16)2/h4-12,17H,3H2,1-2H3,(H,22,24)
InChIKeyWKZMCFXGSIKNCG-UHFFFAOYSA-N
XLogP5.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.90
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

2-(4-bromophenyl)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108748097
2-bromo-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]butanamide
CID 108748311
2-(2-methylphenoxy)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108748059
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-4-oxo-4-phenylbutanamide
CID 108748072
5-methyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]furan-2-carboxamide
CID 108748108
2-(1-adamantyl)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108770065
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-2-(4-propylphenoxy)acetamide
CID 108770118
(2S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylbutanamide
CID 7366669
2-bromo-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856308
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108748089
N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108770069
2-(2,4-dichlorophenoxy)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 108770123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide?
The IUPAC name of 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide (CID 108748042) is 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide.
What is the SMILES notation for 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide?
The canonical SMILES for 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide is CCC(Br)C(=O)Nc1ccc(-c2csc(-c3ccccc3C)n2)cc1.
What is the InChIKey of 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide?
The InChIKey is WKZMCFXGSIKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2OS/c1-3-17(21)19(24)22-15-10-8-14(9-11-15)18-12-25-20(23-18)16-7-5-4-6-13(16)2/h4-12,17H,3H2,1-2H3,(H,22,24).
What are the key properties of 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide?
2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide has a molecular weight of 415.36 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]butanamide is sourced from PubChem (CID 108748042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).