2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole

C21H22N4O3S — CID 157363288

IUPAC2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCS(=O)(=O)N1CC=C(c2cnc(C)c(-c3nnc(-c4ccccc4)o3)c2)CC1
InChIInChI=1S/C21H22N4O3S/c1-3-29(26,27)25-11-9-16(10-12-25)18-13-19(15(2)22-14-18)21-24-23-20(28-21)17-7-5-4-6-8-17/h4-9,13-14H,3,10-12H2,1-2H3
InChIKeyWBJGVAWYVVHCCM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.55
Rot. Bonds5

About 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole

2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 157363288) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID157363288
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCS(=O)(=O)N1CC=C(c2cnc(C)c(-c3nnc(-c4ccccc4)o3)c2)CC1
InChIInChI=1S/C21H22N4O3S/c1-3-29(26,27)25-11-9-16(10-12-25)18-13-19(15(2)22-14-18)21-24-23-20(28-21)17-7-5-4-6-8-17/h4-9,13-14H,3,10-12H2,1-2H3
InChIKeyWBJGVAWYVVHCCM-UHFFFAOYSA-N
XLogP3.55
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[3-methyl-6-(1-thiophen-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 159467467
2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 89472413
2-[6-(4-ethylsulfonylpiperazin-1-yl)-3-methylpyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen
CID 162010857
1-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 161113880
N,N-dimethyl-4-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 123264996
2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 123992495
1-(4-chlorobutylsulfonyl)-4-phenyl-3,6-dihydro-2H-pyridine
CID 116814973
1-(3-fluorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3715757
cyclobutyl-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;molecular hydrogen
CID 160756282
N,N-dimethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 35327619
[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyridin-2-ylmethanone;molecular hydrogen
CID 159996799
2-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110658538

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole (CID 157363288) is 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole is CCS(=O)(=O)N1CC=C(c2cnc(C)c(-c3nnc(-c4ccccc4)o3)c2)CC1.
What is the InChIKey of 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is WBJGVAWYVVHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-29(26,27)25-11-9-16(10-12-25)18-13-19(15(2)22-14-18)21-24-23-20(28-21)17-7-5-4-6-8-17/h4-9,13-14H,3,10-12H2,1-2H3.
What are the key properties of 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole?
2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 410.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 157363288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).