(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide

C27H46N2OS — CID 44586638

IUPAC(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(Cc2ccccc2)N1
InChIInChI=1S/C27H46N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-27(30)25-23-31-26(29-25)22-24-19-16-15-17-20-24/h15-17,19-20,25-26,29H,2-14,18,21-23H2,1H3,(H,28,30)/t25-,26?/m0/s1
InChIKeyPOTMPCXFJJGTHQ-PMCHYTPCSA-N
MW446.75 g/mol
LogP6.86
Rot. Bonds18

About (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 44586638) has the molecular formula C27H46N2OS and a molecular weight of 446.75 g/mol. Its IUPAC name is (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID44586638
Molecular FormulaC27H46N2OS
Molecular Weight446.75 g/mol
Exact Mass446.33
IUPAC Name(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(Cc2ccccc2)N1
InChIInChI=1S/C27H46N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-27(30)25-23-31-26(29-25)22-24-19-16-15-17-20-24/h15-17,19-20,25-26,29H,2-14,18,21-23H2,1H3,(H,28,30)/t25-,26?/m0/s1
InChIKeyPOTMPCXFJJGTHQ-PMCHYTPCSA-N
XLogP6.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 56.86
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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Related Compounds

(4R)-2-(2-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 69172367
(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide
CID 69173674
1-N-benzyl-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109135020
(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 146279061
(3R)-N-hexyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925503
(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46232043
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
N-hexyl-2,3-dihydro-1H-indole-3-carboxamide
CID 80565289
N-octyl-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 86810390
(2R,4R)-2-heptyl-1,3-thiazolidine-4-carboxylic acid
CID 97292543

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide (CID 44586638) is (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(Cc2ccccc2)N1.
What is the InChIKey of (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is POTMPCXFJJGTHQ-PMCHYTPCSA-N. The full InChI is InChI=1S/C27H46N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-27(30)25-23-31-26(29-25)22-24-19-16-15-17-20-24/h15-17,19-20,25-26,29H,2-14,18,21-23H2,1H3,(H,28,30)/t25-,26?/m0/s1.
What are the key properties of (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 446.75 g/mol, XLogP of 6.86, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 44586638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).