4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

C22H23BrN2O2S — CID 19206271

IUPAC4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCC(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccccc3)cs2)c(Br)c1
InChIInChI=1S/C22H23BrN2O2S/c1-15(2)17-10-11-20(18(23)13-17)27-12-6-9-21(26)25-22-24-19(14-28-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,24,25,26)
InChIKeyBEGBJZFESHQRTO-UHFFFAOYSA-N
MW459.41 g/mol
LogP6.49
Rot. Bonds8

About 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 19206271) has the molecular formula C22H23BrN2O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID19206271
Molecular FormulaC22H23BrN2O2S
Molecular Weight459.41 g/mol
Exact Mass458.07
IUPAC Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCC(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccccc3)cs2)c(Br)c1
InChIInChI=1S/C22H23BrN2O2S/c1-15(2)17-10-11-20(18(23)13-17)27-12-6-9-21(26)25-22-24-19(14-28-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,24,25,26)
InChIKeyBEGBJZFESHQRTO-UHFFFAOYSA-N
XLogP6.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19206344
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 19206346
4-(2-fluorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 52715173
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19202822
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19203178
2-(2-bromo-4-chlorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19202180
4-(2,6-dimethylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 108769761
4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19202859
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19202330
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide
CID 19229212
2-(2-bromo-4-propan-2-ylphenoxy)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19202918

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (CID 19206271) is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is CC(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccccc3)cs2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is BEGBJZFESHQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2S/c1-15(2)17-10-11-20(18(23)13-17)27-12-6-9-21(26)25-22-24-19(14-28-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 459.41 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 19206271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).