(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid

C17H23N5O3 — CID 154786571

IUPAC(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid
SMILESCCCC(NC(=O)N1CCC[C@H](C(=O)O)C1)c1nnc2ccccn12
InChIInChI=1S/C17H23N5O3/c1-2-6-13(15-20-19-14-8-3-4-10-22(14)15)18-17(25)21-9-5-7-12(11-21)16(23)24/h3-4,8,10,12-13H,2,5-7,9,11H2,1H3,(H,18,25)(H,23,24)/t12-,13?/m0/s1
InChIKeyIYVPVTQBMIUXME-UEWDXFNNSA-N
MW345.40 g/mol
LogP2.08
Rot. Bonds5

About (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 154786571) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID154786571
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid
SMILESCCCC(NC(=O)N1CCC[C@H](C(=O)O)C1)c1nnc2ccccn12
InChIInChI=1S/C17H23N5O3/c1-2-6-13(15-20-19-14-8-3-4-10-22(14)15)18-17(25)21-9-5-7-12(11-21)16(23)24/h3-4,8,10,12-13H,2,5-7,9,11H2,1H3,(H,18,25)(H,23,24)/t12-,13?/m0/s1
InChIKeyIYVPVTQBMIUXME-UEWDXFNNSA-N
XLogP2.08
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 95317728
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
3-(hydroxymethyl)-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboxamide
CID 110922342
(3R)-N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 124841348
3-(hydroxymethyl)-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrolidine-1-carboxamide
CID 111443965
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 86876888
(3S)-1-(hexan-3-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125361
(2R)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107566036
1-N,1-N-diethyl-4-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1,4-dicarboxamide
CID 55718713
1-[(2-methyl-2-phenylpentan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122003412
1-(1-benzylpiperidin-3-yl)-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 136577315
1-[[1-(4-methoxyphenyl)-2-phenylethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122014818

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid (CID 154786571) is (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid is CCCC(NC(=O)N1CCC[C@H](C(=O)O)C1)c1nnc2ccccn12.
What is the InChIKey of (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IYVPVTQBMIUXME-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-6-13(15-20-19-14-8-3-4-10-22(14)15)18-17(25)21-9-5-7-12(11-21)16(23)24/h3-4,8,10,12-13H,2,5-7,9,11H2,1H3,(H,18,25)(H,23,24)/t12-,13?/m0/s1.
What are the key properties of (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 154786571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).