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

C27H44N2O3S — CID 25059743

IUPAC(4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C27H44N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-26(30)23-20-33-27(29-23)22-16-17-24-25(19-22)32-21-31-24/h16-17,19,23,27,29H,2-15,18,20-21H2,1H3,(H,28,30)/t23-,27?/m0/s1
InChIKeyRLTXSODESQPNDB-DCCUJTHKSA-N
MW476.73 g/mol
LogP6.72
Rot. Bonds17

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

(4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 25059743) has the molecular formula C27H44N2O3S and a molecular weight of 476.73 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID25059743
Molecular FormulaC27H44N2O3S
Molecular Weight476.73 g/mol
Exact Mass476.31
IUPAC Name(4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1
InChIInChI=1S/C27H44N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-26(30)23-20-33-27(29-23)22-16-17-24-25(19-22)32-21-31-24/h16-17,19,23,27,29H,2-15,18,20-21H2,1H3,(H,28,30)/t23-,27?/m0/s1
InChIKeyRLTXSODESQPNDB-DCCUJTHKSA-N
XLogP6.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 56.72
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-hexadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide (CID 25059743) is (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc3c(c2)OCO3)N1.
What is the InChIKey of (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is RLTXSODESQPNDB-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H44N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-26(30)23-20-33-27(29-23)22-16-17-24-25(19-22)32-21-31-24/h16-17,19,23,27,29H,2-15,18,20-21H2,1H3,(H,28,30)/t23-,27?/m0/s1.
What are the key properties of (4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-(1,3-benzodioxol-5-yl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 476.73 g/mol, XLogP of 6.72, 17 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-hexadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 25059743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).