2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole

C24H21N5O3S — CID 89472413

IUPAC2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CC=C(c2cncc(-c3nnc(-c4ccccc4)o3)n2)CC1
InChIInChI=1S/C24H21N5O3S/c30-33(31,17-18-7-3-1-4-8-18)29-13-11-19(12-14-29)21-15-25-16-22(26-21)24-28-27-23(32-24)20-9-5-2-6-10-20/h1-11,15-16H,12-14,17H2
InChIKeyAGJVCNMXYBWNDG-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.81
Rot. Bonds6

About 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole

2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 89472413) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID89472413
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1)N1CC=C(c2cncc(-c3nnc(-c4ccccc4)o3)n2)CC1
InChIInChI=1S/C24H21N5O3S/c30-33(31,17-18-7-3-1-4-8-18)29-13-11-19(12-14-29)21-15-25-16-22(26-21)24-28-27-23(32-24)20-9-5-2-6-10-20/h1-11,15-16H,12-14,17H2
InChIKeyAGJVCNMXYBWNDG-UHFFFAOYSA-N
XLogP3.81
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole (CID 89472413) is 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole is O=S(=O)(Cc1ccccc1)N1CC=C(c2cncc(-c3nnc(-c4ccccc4)o3)n2)CC1.
What is the InChIKey of 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is AGJVCNMXYBWNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c30-33(31,17-18-7-3-1-4-8-18)29-13-11-19(12-14-29)21-15-25-16-22(26-21)24-28-27-23(32-24)20-9-5-2-6-10-20/h1-11,15-16H,12-14,17H2.
What are the key properties of 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 459.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 89472413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).