(4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide

C28H49N3OS — CID 46231699

IUPAC(4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(N(C)C)cc2)N1
InChIInChI=1S/C28H49N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)26-23-33-28(30-26)24-18-20-25(21-19-24)31(2)3/h18-21,26,28,30H,4-17,22-23H2,1-3H3,(H,29,32)/t26-,28?/m0/s1
InChIKeyMTHZBVVKVDLBMI-QODXOHEASA-N
MW475.79 g/mol
LogP7.05
Rot. Bonds18

About (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 46231699) has the molecular formula C28H49N3OS and a molecular weight of 475.79 g/mol. Its IUPAC name is (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID46231699
Molecular FormulaC28H49N3OS
Molecular Weight475.79 g/mol
Exact Mass475.36
IUPAC Name(4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(N(C)C)cc2)N1
InChIInChI=1S/C28H49N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)26-23-33-28(30-26)24-18-20-25(21-19-24)31(2)3/h18-21,26,28,30H,4-17,22-23H2,1-3H3,(H,29,32)/t26-,28?/m0/s1
InChIKeyMTHZBVVKVDLBMI-QODXOHEASA-N
XLogP7.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.79
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

SA-6541
CID 9906720
5-(Benzylsulfanylmethyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2872315
N,N-Dimethyl-4-(2-thiazolidinyl)benzenamine
CID 120774
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
Me-D-Pyr-Nle(MeSH)-NHPh(3-Me)
CID 118721862
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
2,2,5,5-Tetramethyl-3-[4-(4-m-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10572440

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide (CID 46231699) is (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(N(C)C)cc2)N1.
What is the InChIKey of (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is MTHZBVVKVDLBMI-QODXOHEASA-N. The full InChI is InChI=1S/C28H49N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-27(32)26-23-33-28(30-26)24-18-20-25(21-19-24)31(2)3/h18-21,26,28,30H,4-17,22-23H2,1-3H3,(H,29,32)/t26-,28?/m0/s1.
What are the key properties of (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 475.79 g/mol, XLogP of 7.05, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-(dimethylamino)phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 46231699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).