1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid

C13H15N5O3S — CID 136553547

IUPAC1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(C(=O)Cc3cscn3)C2)nn1
InChIInChI=1S/C13H15N5O3S/c19-12(4-9-7-22-8-14-9)17-3-1-2-10(5-17)18-6-11(13(20)21)15-16-18/h6-8,10H,1-5H2,(H,20,21)
InChIKeyNMGKBGXGPCMDPM-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.84
Rot. Bonds4

About 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid

1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 136553547) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
PubChem CID136553547
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(C(=O)Cc3cscn3)C2)nn1
InChIInChI=1S/C13H15N5O3S/c19-12(4-9-7-22-8-14-9)17-3-1-2-10(5-17)18-6-11(13(20)21)15-16-18/h6-8,10H,1-5H2,(H,20,21)
InChIKeyNMGKBGXGPCMDPM-UHFFFAOYSA-N
XLogP0.84
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310698
1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 154744231
1-[1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid
CID 136549538
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126853764
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
(2R)-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 154742388
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-[2-(1-aminocyclopentyl)acetyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311906
1-[1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45250926
1-[(3R)-1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26398605
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 141149207

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid (CID 136553547) is 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCCN(C(=O)Cc3cscn3)C2)nn1.
What is the InChIKey of 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is NMGKBGXGPCMDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-12(4-9-7-22-8-14-9)17-3-1-2-10(5-17)18-6-11(13(20)21)15-16-18/h6-8,10H,1-5H2,(H,20,21).
What are the key properties of 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid?
1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 136553547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).