(4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide

C31H54N2O4S — CID 11319267

IUPAC(4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cc(OC)c(OC)c(OC)c2)N1
InChIInChI=1S/C31H54N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-30(34)26-24-38-31(33-26)25-22-27(35-2)29(37-4)28(23-25)36-3/h22-23,26,31,33H,5-21,24H2,1-4H3,(H,32,34)/t26-,31?/m0/s1
InChIKeyIOXNBUNNEDDVHD-PAMMARIWSA-N
MW550.85 g/mol
LogP7.79
Rot. Bonds22

About (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide

(4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 11319267) has the molecular formula C31H54N2O4S and a molecular weight of 550.85 g/mol. Its IUPAC name is (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID11319267
Molecular FormulaC31H54N2O4S
Molecular Weight550.85 g/mol
Exact Mass550.38
IUPAC Name(4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cc(OC)c(OC)c(OC)c2)N1
InChIInChI=1S/C31H54N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-30(34)26-24-38-31(33-26)25-22-27(35-2)29(37-4)28(23-25)36-3/h22-23,26,31,33H,5-21,24H2,1-4H3,(H,32,34)/t26-,31?/m0/s1
InChIKeyIOXNBUNNEDDVHD-PAMMARIWSA-N
XLogP7.79
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide (CID 11319267) is (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cc(OC)c(OC)c(OC)c2)N1.
What is the InChIKey of (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is IOXNBUNNEDDVHD-PAMMARIWSA-N. The full InChI is InChI=1S/C31H54N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-30(34)26-24-38-31(33-26)25-22-27(35-2)29(37-4)28(23-25)36-3/h22-23,26,31,33H,5-21,24H2,1-4H3,(H,32,34)/t26-,31?/m0/s1.
What are the key properties of (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide?
(4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 550.85 g/mol, XLogP of 7.79, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-octadecyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 11319267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).