2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

C14H25N3O3S — CID 63782061

IUPAC2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCCN1CCCC1
InChIInChI=1S/C14H25N3O3S/c1-10(2)12-17(11(9-21-12)13(18)19)14(20)15-5-8-16-6-3-4-7-16/h10-12H,3-9H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKDRJORHMZWMSND-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.28
Rot. Bonds5

About 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63782061) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63782061
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCCN1CCCC1
InChIInChI=1S/C14H25N3O3S/c1-10(2)12-17(11(9-21-12)13(18)19)14(20)15-5-8-16-6-3-4-7-16/h10-12H,3-9H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyKDRJORHMZWMSND-UHFFFAOYSA-N
XLogP1.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63782061) is 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)NCCN1CCCC1.
What is the InChIKey of 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KDRJORHMZWMSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-10(2)12-17(11(9-21-12)13(18)19)14(20)15-5-8-16-6-3-4-7-16/h10-12H,3-9H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-(2-pyrrolidin-1-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63782061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).