4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide

C20H21BrN2O3S — CID 19219670

IUPAC4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2nc3c(OC)cccc3s2)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-3-13-9-10-15(14(21)12-13)26-11-5-8-18(24)22-20-23-19-16(25-2)6-4-7-17(19)27-20/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3,(H,22,23,24)
InChIKeyODIAJLQWBKJVNS-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.43
Rot. Bonds8

About 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide

4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 19219670) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID19219670
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2nc3c(OC)cccc3s2)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-3-13-9-10-15(14(21)12-13)26-11-5-8-18(24)22-20-23-19-16(25-2)6-4-7-17(19)27-20/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3,(H,22,23,24)
InChIKeyODIAJLQWBKJVNS-UHFFFAOYSA-N
XLogP5.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19202280
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 53269359
4-(2-bromo-4-ethylphenoxy)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19203233
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19203129
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 24564610
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19202822
4-(2-bromo-4-ethylphenoxy)-N-(3-fluorophenyl)butanamide
CID 19202057
4-(2-bromo-4-ethylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 19201600
2-(4-acetamidophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 17415551
2-(3-fluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 51185209
2-(4-bromo-2-tert-butylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218074

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide (CID 19219670) is 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide is CCc1ccc(OCCCC(=O)Nc2nc3c(OC)cccc3s2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is ODIAJLQWBKJVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-3-13-9-10-15(14(21)12-13)26-11-5-8-18(24)22-20-23-19-16(25-2)6-4-7-17(19)27-20/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide?
4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 449.37 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 19219670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).