4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide

C20H27BrN2O2S — CID 108760165

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
SMILESCc1nc(C(C)NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cs1
InChIInChI=1S/C20H27BrN2O2S/c1-13(17-12-26-14(2)23-17)22-19(24)7-6-10-25-18-9-8-15(11-16(18)21)20(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3,(H,22,24)
InChIKeyOUCPXVDRSWUQKM-UHFFFAOYSA-N
MW439.42 g/mol
LogP5.55
Rot. Bonds7

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

4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide (PubChem CID 108760165) has the molecular formula C20H27BrN2O2S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
PubChem CID108760165
Molecular FormulaC20H27BrN2O2S
Molecular Weight439.42 g/mol
Exact Mass438.10
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
SMILESCc1nc(C(C)NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cs1
InChIInChI=1S/C20H27BrN2O2S/c1-13(17-12-26-14(2)23-17)22-19(24)7-6-10-25-18-9-8-15(11-16(18)21)20(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3,(H,22,24)
InChIKeyOUCPXVDRSWUQKM-UHFFFAOYSA-N
XLogP5.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.55
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-(2-methylpropyl)butanamide
CID 19201294
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-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19202859
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
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-pentylbutanamide
CID 19201307
4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
CID 108572938
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
CID 108932581

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide (CID 108760165) is 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide is Cc1nc(C(C)NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)cs1.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
The InChIKey is OUCPXVDRSWUQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2S/c1-13(17-12-26-14(2)23-17)22-19(24)7-6-10-25-18-9-8-15(11-16(18)21)20(3,4)5/h8-9,11-13H,6-7,10H2,1-5H3,(H,22,24).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide has a molecular weight of 439.42 g/mol, XLogP of 5.55, 7 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-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 108760165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).