3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C13H22N2O4S — CID 63774316

IUPAC3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NC1CCCOC1
InChIInChI=1S/C13H22N2O4S/c1-8(2)11-15(10(7-20-11)12(16)17)13(18)14-9-4-3-5-19-6-9/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOEFOMKFWOHFRBL-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.36
Rot. Bonds3

About 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63774316) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63774316
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NC1CCCOC1
InChIInChI=1S/C13H22N2O4S/c1-8(2)11-15(10(7-20-11)12(16)17)13(18)14-9-4-3-5-19-6-9/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOEFOMKFWOHFRBL-UHFFFAOYSA-N
XLogP1.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63774316) is 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)NC1CCCOC1.
What is the InChIKey of 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OEFOMKFWOHFRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-8(2)11-15(10(7-20-11)12(16)17)13(18)14-9-4-3-5-19-6-9/h8-11H,3-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63774316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).