(4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide

C28H46N2OS — CID 46231968

IUPAC(4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2)N1
InChIInChI=1S/C28H46N2OS/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/h10-11,17-19,21-22,26,28,30H,2-9,12-16,20,23-24H2,1H3,(H,29,31)/b11-10+/t26-,28?/m0/s1
InChIKeyGSLJLRLJLDUXBY-GZSSAOLXSA-N
MW458.76 g/mol
LogP7.54
Rot. Bonds18

About (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide

(4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide (PubChem CID 46231968) has the molecular formula C28H46N2OS and a molecular weight of 458.76 g/mol. Its IUPAC name is (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide
PubChem CID46231968
Molecular FormulaC28H46N2OS
Molecular Weight458.76 g/mol
Exact Mass458.33
IUPAC Name(4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2)N1
InChIInChI=1S/C28H46N2OS/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/h10-11,17-19,21-22,26,28,30H,2-9,12-16,20,23-24H2,1H3,(H,29,31)/b11-10+/t26-,28?/m0/s1
InChIKeyGSLJLRLJLDUXBY-GZSSAOLXSA-N
XLogP7.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 57.54
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide (CID 46231968) is (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CSC(c2ccccc2)N1.
What is the InChIKey of (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is GSLJLRLJLDUXBY-GZSSAOLXSA-N. The full InChI is InChI=1S/C28H46N2OS/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/h10-11,17-19,21-22,26,28,30H,2-9,12-16,20,23-24H2,1H3,(H,29,31)/b11-10+/t26-,28?/m0/s1.
What are the key properties of (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide?
(4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 458.76 g/mol, XLogP of 7.54, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(E)-octadec-8-enyl]-2-phenyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 46231968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).