2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole

C44H51BrN14O2S2 — CID 159532528

IUPAC2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1nn2cc(-c3ccncc3)nc2s1.CCc1cnc(N2CCC(C(C)O)CC2)nc1.CCc1cnc(N2CCC(C(C)Oc3nn4cc(-c5ccncc5)nc4s3)CC2)nc1
InChIInChI=1S/C22H25N7OS.C13H21N3O.C9H5BrN4S/c1-3-16-12-24-20(25-13-16)28-10-6-17(7-11-28)15(2)30-22-27-29-14-19(26-21(29)31-22)18-4-8-23-9-5-18;1-3-11-8-14-13(15-9-11)16-6-4-12(5-7-16)10(2)17;10-8-13-14-5-7(12-9(14)15-8)6-1-3-11-4-2-6/h4-5,8-9,12-15,17H,3,6-7,10-11H2,1-2H3;8-10,12,17H,3-7H2,1-2H3;1-5H
InChIKeyMDEIYLKXVVJXFJ-UHFFFAOYSA-N
MW952.03 g/mol
LogP8.14
Rot. Bonds10

About 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole

2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 159532528) has the molecular formula C44H51BrN14O2S2 and a molecular weight of 952.03 g/mol. Its IUPAC name is 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID159532528
Molecular FormulaC44H51BrN14O2S2
Molecular Weight952.03 g/mol
Exact Mass950.29
IUPAC Name2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESBrc1nn2cc(-c3ccncc3)nc2s1.CCc1cnc(N2CCC(C(C)O)CC2)nc1.CCc1cnc(N2CCC(C(C)Oc3nn4cc(-c5ccncc5)nc4s3)CC2)nc1
InChIInChI=1S/C22H25N7OS.C13H21N3O.C9H5BrN4S/c1-3-16-12-24-20(25-13-16)28-10-6-17(7-11-28)15(2)30-22-27-29-14-19(26-21(29)31-22)18-4-8-23-9-5-18;1-3-11-8-14-13(15-9-11)16-6-4-12(5-7-16)10(2)17;10-8-13-14-5-7(12-9(14)15-8)6-1-3-11-4-2-6/h4-5,8-9,12-15,17H,3,6-7,10-11H2,1-2H3;8-10,12,17H,3-7H2,1-2H3;1-5H
InChIKeyMDEIYLKXVVJXFJ-UHFFFAOYSA-N
XLogP8.14
TPSA173.66 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.03
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole (CID 159532528) is 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole is Brc1nn2cc(-c3ccncc3)nc2s1.CCc1cnc(N2CCC(C(C)O)CC2)nc1.CCc1cnc(N2CCC(C(C)Oc3nn4cc(-c5ccncc5)nc4s3)CC2)nc1.
What is the InChIKey of 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is MDEIYLKXVVJXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS.C13H21N3O.C9H5BrN4S/c1-3-16-12-24-20(25-13-16)28-10-6-17(7-11-28)15(2)30-22-27-29-14-19(26-21(29)31-22)18-4-8-23-9-5-18;1-3-11-8-14-13(15-9-11)16-6-4-12(5-7-16)10(2)17;10-8-13-14-5-7(12-9(14)15-8)6-1-3-11-4-2-6/h4-5,8-9,12-15,17H,3,6-7,10-11H2,1-2H3;8-10,12,17H,3-7H2,1-2H3;1-5H.
What are the key properties of 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole?
2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 952.03 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole;1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanol;2-[1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 159532528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).