(4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide

C30H50N2O3S — CID 46231637

IUPAC(4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CSC(c2ccc(OC)c(OC)c2)N1
InChIInChI=1S/C30H50N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-29(33)26-24-36-30(32-26)25-20-21-27(34-2)28(23-25)35-3/h12-13,20-21,23,26,30,32H,4-11,14-19,22,24H2,1-3H3,(H,31,33)/b13-12+/t26-,30?/m0/s1
InChIKeyHGPSVGGKDMVPFK-DFNOAGGUSA-N
MW518.81 g/mol
LogP7.56
Rot. Bonds20

About (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide

(4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 46231637) has the molecular formula C30H50N2O3S and a molecular weight of 518.81 g/mol. Its IUPAC name is (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
PubChem CID46231637
Molecular FormulaC30H50N2O3S
Molecular Weight518.81 g/mol
Exact Mass518.35
IUPAC Name(4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CSC(c2ccc(OC)c(OC)c2)N1
InChIInChI=1S/C30H50N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-29(33)26-24-36-30(32-26)25-20-21-27(34-2)28(23-25)35-3/h12-13,20-21,23,26,30,32H,4-11,14-19,22,24H2,1-3H3,(H,31,33)/b13-12+/t26-,30?/m0/s1
InChIKeyHGPSVGGKDMVPFK-DFNOAGGUSA-N
XLogP7.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide (CID 46231637) is (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide is CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CSC(c2ccc(OC)c(OC)c2)N1.
What is the InChIKey of (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is HGPSVGGKDMVPFK-DFNOAGGUSA-N. The full InChI is InChI=1S/C30H50N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-29(33)26-24-36-30(32-26)25-20-21-27(34-2)28(23-25)35-3/h12-13,20-21,23,26,30,32H,4-11,14-19,22,24H2,1-3H3,(H,31,33)/b13-12+/t26-,30?/m0/s1.
What are the key properties of (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide?
(4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 518.81 g/mol, XLogP of 7.56, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3,4-dimethoxyphenyl)-N-[(E)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 46231637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).