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

C30H52N2O3S — CID 11284354

IUPAC(4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(OC)c(OC)c2)N1
InChIInChI=1S/C30H52N2O3S/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)/t26-,30?/m0/s1
InChIKeyCUKBELAHMLXBPS-PKMDPOOCSA-N
MW520.82 g/mol
LogP7.79
Rot. Bonds21

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

(4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 11284354) has the molecular formula C30H52N2O3S and a molecular weight of 520.82 g/mol. Its IUPAC name is (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID11284354
Molecular FormulaC30H52N2O3S
Molecular Weight520.82 g/mol
Exact Mass520.37
IUPAC Name(4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(OC)c(OC)c2)N1
InChIInChI=1S/C30H52N2O3S/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)/t26-,30?/m0/s1
InChIKeyCUKBELAHMLXBPS-PKMDPOOCSA-N
XLogP7.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide (CID 11284354) is (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(OC)c(OC)c2)N1.
What is the InChIKey of (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is CUKBELAHMLXBPS-PKMDPOOCSA-N. The full InChI is InChI=1S/C30H52N2O3S/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)/t26-,30?/m0/s1.
What are the key properties of (4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(3,4-dimethoxyphenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 520.82 g/mol, XLogP of 7.79, 21 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-octadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 11284354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).