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

C28H44N2OS — CID 69099087

IUPAC5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCc1sc(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-26(27(29)31)30-28(32-25)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H2,29,31)
InChIKeyQRBBVJKBIGAXCS-UHFFFAOYSA-N
MW456.74 g/mol
LogP8.71
Rot. Bonds19

About 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide

5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 69099087) has the molecular formula C28H44N2OS and a molecular weight of 456.74 g/mol. Its IUPAC name is 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID69099087
Molecular FormulaC28H44N2OS
Molecular Weight456.74 g/mol
Exact Mass456.32
IUPAC Name5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCc1sc(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-26(27(29)31)30-28(32-25)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H2,29,31)
InChIKeyQRBBVJKBIGAXCS-UHFFFAOYSA-N
XLogP8.71
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 58.71
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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Frequently Asked Questions

What is the IUPAC name of 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide (CID 69099087) is 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide is CCCCCCCCCCCCCCCCCCc1sc(-c2ccccc2)nc1C(N)=O.
What is the InChIKey of 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is QRBBVJKBIGAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25-26(27(29)31)30-28(32-25)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3,(H2,29,31).
What are the key properties of 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide?
5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 456.74 g/mol, XLogP of 8.71, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecyl-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 69099087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).