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

C25H40N2O3S — CID 24997093

IUPAC(4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C25H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26-24(28)21-18-31-25(27-21)20-14-15-22-23(17-20)30-19-29-22/h14-15,17,21,25,27H,2-13,16,18-19H2,1H3,(H,26,28)/t21-,25?/m0/s1
InChIKeyWSCJDNVVWDTNCA-BWDMCYIDSA-N
MW448.67 g/mol
LogP5.94
Rot. Bonds15

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

(4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 24997093) has the molecular formula C25H40N2O3S and a molecular weight of 448.67 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
PubChem CID24997093
Molecular FormulaC25H40N2O3S
Molecular Weight448.67 g/mol
Exact Mass448.28
IUPAC Name(4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C25H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26-24(28)21-18-31-25(27-21)20-14-15-22-23(17-20)30-19-29-22/h14-15,17,21,25,27H,2-13,16,18-19H2,1H3,(H,26,28)/t21-,25?/m0/s1
InChIKeyWSCJDNVVWDTNCA-BWDMCYIDSA-N
XLogP5.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 55.94
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-tetradecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide (CID 24997093) is (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is WSCJDNVVWDTNCA-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H40N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-26-24(28)21-18-31-25(27-21)20-14-15-22-23(17-20)30-19-29-22/h14-15,17,21,25,27H,2-13,16,18-19H2,1H3,(H,26,28)/t21-,25?/m0/s1.
What are the key properties of (4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(1,3-benzodioxol-5-yl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 448.67 g/mol, XLogP of 5.94, 15 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-tetradecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 24997093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).