(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide

C31H53N3O2S — CID 46231756

IUPAC(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)[C@@H]1CSC(c2ccc(NC(C)=O)cc2)N1
InChIInChI=1S/C31H53N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(3)31(36)29-25-37-30(33-29)27-20-22-28(23-21-27)32-26(2)35/h20-23,29-30,33H,4-19,24-25H2,1-3H3,(H,32,35)/t29-,30?/m0/s1
InChIKeyAFBHBOYZUUEZAG-UFXYQILXSA-N
MW531.85 g/mol
LogP8.07
Rot. Bonds20

About (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 46231756) has the molecular formula C31H53N3O2S and a molecular weight of 531.85 g/mol. Its IUPAC name is (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID46231756
Molecular FormulaC31H53N3O2S
Molecular Weight531.85 g/mol
Exact Mass531.39
IUPAC Name(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)[C@@H]1CSC(c2ccc(NC(C)=O)cc2)N1
InChIInChI=1S/C31H53N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(3)31(36)29-25-37-30(33-29)27-20-22-28(23-21-27)32-26(2)35/h20-23,29-30,33H,4-19,24-25H2,1-3H3,(H,32,35)/t29-,30?/m0/s1
InChIKeyAFBHBOYZUUEZAG-UFXYQILXSA-N
XLogP8.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.85
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

SA-6541
CID 9906720
5-[(3-Methylphenyl)amino]-1,3-thiazolidine-2,4-dione
CID 2770839
3-(2-Aminoethyl)-5-(4-(dimethylamino)benzylidene)thiazolidine-2,4-dione
CID 2329349
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 118721860
Me-D-Pyr-Nle(MeSH)-NHPh(3-Me)
CID 118721862
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2539057
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-methylphenyl)acetamide
CID 3155225
Ethyl 2-(2,4-dioxo-5-(p-tolylamino)thiazolidin-3-yl)acetate
CID 3155753
N-[4-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)phenyl]acetamide
CID 3630500
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8158736
7a-methyl-5-oxo-N-(4-propan-2-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 17433026
N-(4-fluoro-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24981308

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide (CID 46231756) is (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCCCN(C)C(=O)[C@@H]1CSC(c2ccc(NC(C)=O)cc2)N1.
What is the InChIKey of (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is AFBHBOYZUUEZAG-UFXYQILXSA-N. The full InChI is InChI=1S/C31H53N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34(3)31(36)29-25-37-30(33-29)27-20-22-28(23-21-27)32-26(2)35/h20-23,29-30,33H,4-19,24-25H2,1-3H3,(H,32,35)/t29-,30?/m0/s1.
What are the key properties of (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 531.85 g/mol, XLogP of 8.07, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-acetamidophenyl)-N-methyl-N-octadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 46231756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).