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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Related Compounds

4-butyl-2-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
CID 82227551
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 94971054
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
2-[2-(azepan-1-yl)ethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227659
3-pyridin-4-yl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71820967
2-(cyclobutanecarbonylamino)-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82226600
2-(cyclopropylmethyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 81173771
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
N-benzyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386459
4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 39161129
2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227570

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).