hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate

C24H42N2O3S — CID 58892714

IUPAChexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cnc(NC(=O)CCC)s1
InChIInChI=1S/C24H42N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23(28)21-20-25-24(30-21)26-22(27)18-4-2/h20H,3-19H2,1-2H3,(H,25,26,27)
InChIKeyNRLMKFSSTBVHPD-UHFFFAOYSA-N
MW438.68 g/mol
LogP7.52
Rot. Bonds19

About hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate

hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 58892714) has the molecular formula C24H42N2O3S and a molecular weight of 438.68 g/mol. Its IUPAC name is hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namehexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID58892714
Molecular FormulaC24H42N2O3S
Molecular Weight438.68 g/mol
Exact Mass438.29
IUPAC Namehexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cnc(NC(=O)CCC)s1
InChIInChI=1S/C24H42N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23(28)21-20-25-24(30-21)26-22(27)18-4-2/h20H,3-19H2,1-2H3,(H,25,26,27)
InChIKeyNRLMKFSSTBVHPD-UHFFFAOYSA-N
XLogP7.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate (CID 58892714) is hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate is CCCCCCCCCCCCCCCCOC(=O)c1cnc(NC(=O)CCC)s1.
What is the InChIKey of hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is NRLMKFSSTBVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-23(28)21-20-25-24(30-21)26-22(27)18-4-2/h20H,3-19H2,1-2H3,(H,25,26,27).
What are the key properties of hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate?
hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 438.68 g/mol, XLogP of 7.52, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(butanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58892714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).