(4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride

C30H53ClN2O3S — CID 45265775

IUPAC(4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(OC)c(OC)c2)N1.Cl
InChIInChI=1S/C30H52N2O3S.ClH/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;/h20-21,23,26,30,32H,4-19,22,24H2,1-3H3,(H,31,33);1H/t26-,30?;/m1./s1
InChIKeyJUVFRQLEJPWXEZ-PQJCVHHCSA-N
MW557.29 g/mol
LogP8.21
Rot. Bonds21

About (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride

(4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride (PubChem CID 45265775) has the molecular formula C30H53ClN2O3S and a molecular weight of 557.29 g/mol. Its IUPAC name is (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride
PubChem CID45265775
Molecular FormulaC30H53ClN2O3S
Molecular Weight557.29 g/mol
Exact Mass556.35
IUPAC Name(4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(OC)c(OC)c2)N1.Cl
InChIInChI=1S/C30H52N2O3S.ClH/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;/h20-21,23,26,30,32H,4-19,22,24H2,1-3H3,(H,31,33);1H/t26-,30?;/m1./s1
InChIKeyJUVFRQLEJPWXEZ-PQJCVHHCSA-N
XLogP8.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.29
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
The IUPAC name of (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride (CID 45265775) is (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
The canonical SMILES for (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride is CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(OC)c(OC)c2)N1.Cl.
What is the InChIKey of (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
The InChIKey is JUVFRQLEJPWXEZ-PQJCVHHCSA-N. The full InChI is InChI=1S/C30H52N2O3S.ClH/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;/h20-21,23,26,30,32H,4-19,22,24H2,1-3H3,(H,31,33);1H/t26-,30?;/m1./s1.
What are the key properties of (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride?
(4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride has a molecular weight of 557.29 g/mol, XLogP of 8.21, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 45265775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).