N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine

C26H46N2S — CID 46231971

IUPACN-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNC[C@@H]1CSC(c2ccccc2)N1
InChIInChI=1S/C26H46N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-22-25-23-29-26(28-25)24-19-16-15-17-20-24/h15-17,19-20,25-28H,2-14,18,21-23H2,1H3/t25-,26?/m1/s1
InChIKeyXWYORDKUJVNHLM-DCWQJPKNSA-N
MW418.74 g/mol
LogP7.46
Rot. Bonds18

About N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine

N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine (PubChem CID 46231971) has the molecular formula C26H46N2S and a molecular weight of 418.74 g/mol. Its IUPAC name is N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine.

Molecular Properties

Compound NameN-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine
PubChem CID46231971
Molecular FormulaC26H46N2S
Molecular Weight418.74 g/mol
Exact Mass418.34
IUPAC NameN-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCNC[C@@H]1CSC(c2ccccc2)N1
InChIInChI=1S/C26H46N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-22-25-23-29-26(28-25)24-19-16-15-17-20-24/h15-17,19-20,25-28H,2-14,18,21-23H2,1H3/t25-,26?/m1/s1
InChIKeyXWYORDKUJVNHLM-DCWQJPKNSA-N
XLogP7.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.46
H-Bond Donors ≤ 52
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 N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine?
The IUPAC name of N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine (CID 46231971) is N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine.
What is the SMILES notation for N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine?
The canonical SMILES for N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine is CCCCCCCCCCCCCCCCNC[C@@H]1CSC(c2ccccc2)N1.
What is the InChIKey of N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine?
The InChIKey is XWYORDKUJVNHLM-DCWQJPKNSA-N. The full InChI is InChI=1S/C26H46N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-27-22-25-23-29-26(28-25)24-19-16-15-17-20-24/h15-17,19-20,25-28H,2-14,18,21-23H2,1H3/t25-,26?/m1/s1.
What are the key properties of N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine?
N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine has a molecular weight of 418.74 g/mol, XLogP of 7.46, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2-phenyl-1,3-thiazolidin-4-yl]methyl]hexadecan-1-amine is sourced from PubChem (CID 46231971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).