2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C14H22N2O2S — CID 83221810

IUPAC2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCC(C)N1c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C14H22N2O2S/c1-5-10-7-6-9(4)16(10)14-15-11(8(2)3)12(19-14)13(17)18/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyGTEWPKYEXPLWLW-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.73
Rot. Bonds4

About 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 83221810) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID83221810
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCC(C)N1c1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C14H22N2O2S/c1-5-10-7-6-9(4)16(10)14-15-11(8(2)3)12(19-14)13(17)18/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyGTEWPKYEXPLWLW-UHFFFAOYSA-N
XLogP3.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 83221810) is 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CCC1CCC(C)N1c1nc(C(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GTEWPKYEXPLWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-5-10-7-6-9(4)16(10)14-15-11(8(2)3)12(19-14)13(17)18/h8-10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83221810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).