4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide

C21H22BrFN2O2S — CID 53269359

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2nc3c(F)cccc3s2)c(Br)c1
InChIInChI=1S/C21H22BrFN2O2S/c1-21(2,3)13-9-10-16(14(22)12-13)27-11-5-8-18(26)24-20-25-19-15(23)6-4-7-17(19)28-20/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,24,25,26)
InChIKeySAUZVETXPLPZRQ-UHFFFAOYSA-N
MW465.39 g/mol
LogP6.29
Rot. Bonds6

About 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 53269359) has the molecular formula C21H22BrFN2O2S and a molecular weight of 465.39 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
PubChem CID53269359
Molecular FormulaC21H22BrFN2O2S
Molecular Weight465.39 g/mol
Exact Mass464.06
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2nc3c(F)cccc3s2)c(Br)c1
InChIInChI=1S/C21H22BrFN2O2S/c1-21(2,3)13-9-10-16(14(22)12-13)27-11-5-8-18(26)24-20-25-19-15(23)6-4-7-17(19)28-20/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,24,25,26)
InChIKeySAUZVETXPLPZRQ-UHFFFAOYSA-N
XLogP6.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 56.29
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-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19219670
4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 19202115
4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19202223
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7193216
4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19203178
4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19202859
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 53269300
3-(4-ethoxy-3-methoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 53269263
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 53269312

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide (CID 53269359) is 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2nc3c(F)cccc3s2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is SAUZVETXPLPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2S/c1-21(2,3)13-9-10-16(14(22)12-13)27-11-5-8-18(26)24-20-25-19-15(23)6-4-7-17(19)28-20/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 465.39 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 53269359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).