N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide

C28H44N2OS — CID 11259615

IUPACN-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-27(31)26-24-32-28(30-26)25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H,29,31)
InChIKeyHFJFQCWKMWTAMR-UHFFFAOYSA-N
MW456.74 g/mol
LogP8.80
Rot. Bonds19

About N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide

N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 11259615) has the molecular formula C28H44N2OS and a molecular weight of 456.74 g/mol. Its IUPAC name is N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID11259615
Molecular FormulaC28H44N2OS
Molecular Weight456.74 g/mol
Exact Mass456.32
IUPAC NameN-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1csc(-c2ccccc2)n1
InChIInChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-27(31)26-24-32-28(30-26)25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H,29,31)
InChIKeyHFJFQCWKMWTAMR-UHFFFAOYSA-N
XLogP8.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 17398194
N-(3-cyclohexyloxypropyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 24516413
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287
2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 18105647
2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088
N-(3-methoxypropyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 51204736
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
2-phenyl-N-(2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 46546339
2-(4-fluorophenyl)-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 78854756

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide (CID 11259615) is N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is HFJFQCWKMWTAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-27(31)26-24-32-28(30-26)25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H,29,31).
What are the key properties of N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 456.74 g/mol, XLogP of 8.80, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11259615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).