[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C21H19FN6OS — CID 31832296

IUPAC[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C21H19FN6OS/c22-15-6-8-16(9-7-15)28-17(12-23-21(28)30)20(29)26-10-3-4-14(13-26)19-25-24-18-5-1-2-11-27(18)19/h1-2,5-9,11-12,14H,3-4,10,13H2,(H,23,30)/t14-/m1/s1
InChIKeyQSZIBGNRPSYGED-CQSZACIVSA-N
MW422.49 g/mol
LogP3.74
Rot. Bonds3

About [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 31832296) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID31832296
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C21H19FN6OS/c22-15-6-8-16(9-7-15)28-17(12-23-21(28)30)20(29)26-10-3-4-14(13-26)19-25-24-18-5-1-2-11-27(18)19/h1-2,5-9,11-12,14H,3-4,10,13H2,(H,23,30)/t14-/m1/s1
InChIKeyQSZIBGNRPSYGED-CQSZACIVSA-N
XLogP3.74
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone 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

(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-5-one
CID 155957334
[2-(difluoromethoxy)phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51929159
1,3-dimethyl-6-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 125175514
(3-fluoro-5-pyrazin-2-ylphenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 169415803
(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119837128
[1-(3-fluorophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 138998462
(2-phenyl-1,3-thiazol-4-yl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51926476
[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 94111010
2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyridine-4-carbonitrile
CID 100755900
[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 39998594
[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 46534378

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 31832296) is [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCC[C@@H](c2nnc3ccccn23)C1.
What is the InChIKey of [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is QSZIBGNRPSYGED-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19FN6OS/c22-15-6-8-16(9-7-15)28-17(12-23-21(28)30)20(29)26-10-3-4-14(13-26)19-25-24-18-5-1-2-11-27(18)19/h1-2,5-9,11-12,14H,3-4,10,13H2,(H,23,30)/t14-/m1/s1.
What are the key properties of [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 422.49 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 31832296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).