4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid

C15H17N3O2S — CID 82227656

IUPAC4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CCN2CCCC2)nc1-c1ccncc1
InChIInChI=1S/C15H17N3O2S/c19-15(20)14-13(11-3-6-16-7-4-11)17-12(21-14)5-10-18-8-1-2-9-18/h3-4,6-7H,1-2,5,8-10H2,(H,19,20)
InChIKeyBSMHZFNGJSLLLJ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.54
Rot. Bonds5

About 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid

4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227656) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227656
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CCN2CCCC2)nc1-c1ccncc1
InChIInChI=1S/C15H17N3O2S/c19-15(20)14-13(11-3-6-16-7-4-11)17-12(21-14)5-10-18-8-1-2-9-18/h3-4,6-7H,1-2,5,8-10H2,(H,19,20)
InChIKeyBSMHZFNGJSLLLJ-UHFFFAOYSA-N
XLogP2.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid (CID 82227656) is 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CCN2CCCC2)nc1-c1ccncc1.
What is the InChIKey of 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is BSMHZFNGJSLLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-15(20)14-13(11-3-6-16-7-4-11)17-12(21-14)5-10-18-8-1-2-9-18/h3-4,6-7H,1-2,5,8-10H2,(H,19,20).
What are the key properties of 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid?
4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).