4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide

C21H20BrFN2O2S — CID 19202822

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c(Br)c1
InChIInChI=1S/C21H20BrFN2O2S/c1-2-14-5-10-19(17(22)12-14)27-11-3-4-20(26)25-21-24-18(13-28-21)15-6-8-16(23)9-7-15/h5-10,12-13H,2-4,11H2,1H3,(H,24,25,26)
InChIKeyPZZWNSYFSDMRFB-UHFFFAOYSA-N
MW463.37 g/mol
LogP6.07
Rot. Bonds8

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

4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19202822) has the molecular formula C21H20BrFN2O2S and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID19202822
Molecular FormulaC21H20BrFN2O2S
Molecular Weight463.37 g/mol
Exact Mass462.04
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c(Br)c1
InChIInChI=1S/C21H20BrFN2O2S/c1-2-14-5-10-19(17(22)12-14)27-11-3-4-20(26)25-21-24-18(13-28-21)15-6-8-16(23)9-7-15/h5-10,12-13H,2-4,11H2,1H3,(H,24,25,26)
InChIKeyPZZWNSYFSDMRFB-UHFFFAOYSA-N
XLogP6.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 56.07
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-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19202330
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19202853
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 19206271
4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19202859
4-(2-bromo-4-tert-butylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
CID 19228715
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
2-(2-bromophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178781
5-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 43470750
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(2-nitrophenoxy)butanamide
CID 84560881
4-(2-fluorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 52715173
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19203129
4-(2-bromo-4-ethylphenoxy)-N-(3-fluorophenyl)butanamide
CID 19202057

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide (CID 19202822) is 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide is CCc1ccc(OCCCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is PZZWNSYFSDMRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2S/c1-2-14-5-10-19(17(22)12-14)27-11-3-4-20(26)25-21-24-18(13-28-21)15-6-8-16(23)9-7-15/h5-10,12-13H,2-4,11H2,1H3,(H,24,25,26).
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 463.37 g/mol, XLogP of 6.07, 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-ethylphenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19202822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).