N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide

C23H33BrN2OS — CID 76580324

IUPACN-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)Nc1nc(Br)cs1
InChIInChI=1S/C23H33BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)26-23-25-21(24)20-28-23/h6-7,9-10,12-13,15-16,20H,2-5,8,11,14,17-19H2,1H3,(H,25,26,27)
InChIKeyXDOWFQNKWJNRQT-UHFFFAOYSA-N
MW465.50 g/mol
LogP7.99
Rot. Bonds15

About N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide

N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide (PubChem CID 76580324) has the molecular formula C23H33BrN2OS and a molecular weight of 465.50 g/mol. Its IUPAC name is N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide
PubChem CID76580324
Molecular FormulaC23H33BrN2OS
Molecular Weight465.50 g/mol
Exact Mass464.15
IUPAC NameN-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)Nc1nc(Br)cs1
InChIInChI=1S/C23H33BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)26-23-25-21(24)20-28-23/h6-7,9-10,12-13,15-16,20H,2-5,8,11,14,17-19H2,1H3,(H,25,26,27)
InChIKeyXDOWFQNKWJNRQT-UHFFFAOYSA-N
XLogP7.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetyl-1,3-thiazol-2-yl)decanamide
CID 60729978
N-(4-methyl-1,3-thiazol-2-yl)tetradecanamide
CID 139176889
N-(4-propan-2-yl-1,3-thiazol-2-yl)octanamide
CID 55555526
N-(4-ethyl-1,3-thiazol-2-yl)butanamide
CID 87065374
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]heptanamide
CID 114753182
N-(2-hydroxyphenyl)icosa-5,8,11,14-tetraenamide
CID 54249873
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate
CID 43431303
N-(4-hydroxy-2,3,5-trimethylphenyl)octadeca-6,9,12-trienamide
CID 57260775
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide?
The IUPAC name of N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide (CID 76580324) is N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide.
What is the SMILES notation for N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide?
The canonical SMILES for N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide is CCCCCC=CCC=CCC=CCC=CCCCC(=O)Nc1nc(Br)cs1.
What is the InChIKey of N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide?
The InChIKey is XDOWFQNKWJNRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)26-23-25-21(24)20-28-23/h6-7,9-10,12-13,15-16,20H,2-5,8,11,14,17-19H2,1H3,(H,25,26,27).
What are the key properties of N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide?
N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide has a molecular weight of 465.50 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-thiazol-2-yl)icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 76580324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).