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

C17H21BrN2O2S — CID 19202115

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2nccs2)c(Br)c1
InChIInChI=1S/C17H21BrN2O2S/c1-17(2,3)12-6-7-14(13(18)11-12)22-9-4-5-15(21)20-16-19-8-10-23-16/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyGSENMHQETNQEGH-UHFFFAOYSA-N
MW397.34 g/mol
LogP5.00
Rot. Bonds6

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

4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 19202115) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
PubChem CID19202115
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2nccs2)c(Br)c1
InChIInChI=1S/C17H21BrN2O2S/c1-17(2,3)12-6-7-14(13(18)11-12)22-9-4-5-15(21)20-16-19-8-10-23-16/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21)
InChIKeyGSENMHQETNQEGH-UHFFFAOYSA-N
XLogP5.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.00
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-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
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-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-tert-butylphenoxy)-N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 53269359
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-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
CID 19228715
4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 108760165
4-(4-bromophenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2679212
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide (CID 19202115) is 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2nccs2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is GSENMHQETNQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-17(2,3)12-6-7-14(13(18)11-12)22-9-4-5-15(21)20-16-19-8-10-23-16/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20,21).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 397.34 g/mol, XLogP of 5.00, 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-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 19202115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).