(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid

C19H18N4O3S — CID 119174031

IUPAC(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C19H18N4O3S/c24-18(22-10-4-6-13(12-22)19(25)26)16-20-17(15-9-5-11-27-15)23(21-16)14-7-2-1-3-8-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,25,26)/t13-/m0/s1
InChIKeyNGIXXEJOZVGMCS-ZDUSSCGKSA-N
MW382.45 g/mol
LogP2.93
Rot. Bonds4

About (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 119174031) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID119174031
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C19H18N4O3S/c24-18(22-10-4-6-13(12-22)19(25)26)16-20-17(15-9-5-11-27-15)23(21-16)14-7-2-1-3-8-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,25,26)/t13-/m0/s1
InChIKeyNGIXXEJOZVGMCS-ZDUSSCGKSA-N
XLogP2.93
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-azabicyclo[6.2.0]decan-9-yl-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 166222292
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)morpholine-2-carboxamide
CID 49418267
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
(3S)-1-(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113520
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119594850
(3S)-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124610532
methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
CID 55514001
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid (CID 119174031) is (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)C1.
What is the InChIKey of (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is NGIXXEJOZVGMCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4O3S/c24-18(22-10-4-6-13(12-22)19(25)26)16-20-17(15-9-5-11-27-15)23(21-16)14-7-2-1-3-8-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,25,26)/t13-/m0/s1.
What are the key properties of (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119174031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).