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

C30H53N3OS — CID 11785398

IUPAC(4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(N(C)C)cc2)N1
InChIInChI=1S/C30H53N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-29(34)28-25-35-30(32-28)26-20-22-27(23-21-26)33(2)3/h20-23,28,30,32H,4-19,24-25H2,1-3H3,(H,31,34)/t28-,30?/m0/s1
InChIKeyFBTFEAOJEWTTAS-MBCWZBCWSA-N
MW503.84 g/mol
LogP7.83
Rot. Bonds20

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

(4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 11785398) has the molecular formula C30H53N3OS and a molecular weight of 503.84 g/mol. Its IUPAC name is (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID11785398
Molecular FormulaC30H53N3OS
Molecular Weight503.84 g/mol
Exact Mass503.39
IUPAC Name(4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(N(C)C)cc2)N1
InChIInChI=1S/C30H53N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-29(34)28-25-35-30(32-28)26-20-22-27(23-21-26)33(2)3/h20-23,28,30,32H,4-19,24-25H2,1-3H3,(H,31,34)/t28-,30?/m0/s1
InChIKeyFBTFEAOJEWTTAS-MBCWZBCWSA-N
XLogP7.83
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 57.83
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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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide (CID 11785398) is (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(N(C)C)cc2)N1.
What is the InChIKey of (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is FBTFEAOJEWTTAS-MBCWZBCWSA-N. The full InChI is InChI=1S/C30H53N3OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-29(34)28-25-35-30(32-28)26-20-22-27(23-21-26)33(2)3/h20-23,28,30,32H,4-19,24-25H2,1-3H3,(H,31,34)/t28-,30?/m0/s1.
What are the key properties of (4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-[4-(dimethylamino)phenyl]-N-octadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 503.84 g/mol, XLogP of 7.83, 20 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-octadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 11785398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).