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

C21H19N7O3S — CID 123992495

IUPAC2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCn1cnc(S(=O)(=O)N2CC=C(c3cncc(-c4nnc(-c5ccccc5)o4)n3)CC2)c1
InChIInChI=1S/C21H19N7O3S/c1-27-13-19(23-14-27)32(29,30)28-9-7-15(8-10-28)17-11-22-12-18(24-17)21-26-25-20(31-21)16-5-3-2-4-6-16/h2-7,11-14H,8-10H2,1H3
InChIKeyTWQGRHXTVPFJIM-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.41
Rot. Bonds5

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

2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 123992495) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID123992495
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCn1cnc(S(=O)(=O)N2CC=C(c3cncc(-c4nnc(-c5ccccc5)o4)n3)CC2)c1
InChIInChI=1S/C21H19N7O3S/c1-27-13-19(23-14-27)32(29,30)28-9-7-15(8-10-28)17-11-22-12-18(24-17)21-26-25-20(31-21)16-5-3-2-4-6-16/h2-7,11-14H,8-10H2,1H3
InChIKeyTWQGRHXTVPFJIM-UHFFFAOYSA-N
XLogP2.41
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole is Cn1cnc(S(=O)(=O)N2CC=C(c3cncc(-c4nnc(-c5ccccc5)o4)n3)CC2)c1.
What is the InChIKey of 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is TWQGRHXTVPFJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-27-13-19(23-14-27)32(29,30)28-9-7-15(8-10-28)17-11-22-12-18(24-17)21-26-25-20(31-21)16-5-3-2-4-6-16/h2-7,11-14H,8-10H2,1H3.
What are the key properties of 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole?
2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 449.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 123992495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).