5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole

C20H20ClN3O2S — CID 166387170

IUPAC5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole
SMILESClc1ccc(SCCCc2nc(-c3ccnc(OC4CCC4)c3)no2)cc1
InChIInChI=1S/C20H20ClN3O2S/c21-15-6-8-17(9-7-15)27-12-2-5-18-23-20(24-26-18)14-10-11-22-19(13-14)25-16-3-1-4-16/h6-11,13,16H,1-5,12H2
InChIKeyNPNJUNVQTKXOPJ-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.44
Rot. Bonds8

About 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole

5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole (PubChem CID 166387170) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole
PubChem CID166387170
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole
SMILESClc1ccc(SCCCc2nc(-c3ccnc(OC4CCC4)c3)no2)cc1
InChIInChI=1S/C20H20ClN3O2S/c21-15-6-8-17(9-7-15)27-12-2-5-18-23-20(24-26-18)14-10-11-22-19(13-14)25-16-3-1-4-16/h6-11,13,16H,1-5,12H2
InChIKeyNPNJUNVQTKXOPJ-UHFFFAOYSA-N
XLogP5.44
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole 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

5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583186
5-(2-cyclopropyloxyethyl)-3-[2-(difluoromethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 154846251
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929356
N-[3-(4-chlorophenyl)sulfanylpropyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140998
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenylsulfanylpropyl)propanamide
CID 27828864
3-(2-methoxy-4-pyridinyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 99789838

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole (CID 166387170) is 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole is Clc1ccc(SCCCc2nc(-c3ccnc(OC4CCC4)c3)no2)cc1.
What is the InChIKey of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is NPNJUNVQTKXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-15-6-8-17(9-7-15)27-12-2-5-18-23-20(24-26-18)14-10-11-22-19(13-14)25-16-3-1-4-16/h6-11,13,16H,1-5,12H2.
What are the key properties of 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole?
5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 401.92 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)sulfanylpropyl]-3-(2-cyclobutyloxy-4-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166387170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).