(4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide

C23H36N2O3S — CID 25059742

IUPAC(4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C23H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(26)19-16-29-23(25-19)18-12-13-20-21(15-18)28-17-27-20/h12-13,15,19,23,25H,2-11,14,16-17H2,1H3,(H,24,26)/t19-,23?/m0/s1
InChIKeyUJIOPOQTZVLCQG-HSTJUUNISA-N
MW420.62 g/mol
LogP5.16
Rot. Bonds13

About (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 25059742) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
PubChem CID25059742
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name(4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C23H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(26)19-16-29-23(25-19)18-12-13-20-21(15-18)28-17-27-20/h12-13,15,19,23,25H,2-11,14,16-17H2,1H3,(H,24,26)/t19-,23?/m0/s1
InChIKeyUJIOPOQTZVLCQG-HSTJUUNISA-N
XLogP5.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.16
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-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide (CID 25059742) is (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is UJIOPOQTZVLCQG-HSTJUUNISA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(26)19-16-29-23(25-19)18-12-13-20-21(15-18)28-17-27-20/h12-13,15,19,23,25H,2-11,14,16-17H2,1H3,(H,24,26)/t19-,23?/m0/s1.
What are the key properties of (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 420.62 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzodioxol-5-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 25059742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).