2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

C26H21N5O4S — CID 118042417

IUPAC2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cncc(-c3ccc(C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C26H21N5O4S/c1-15-4-5-17(12-28-15)18-6-16(10-27-11-18)14-34-22-7-19(32-2)8-23-20(22)9-24(35-23)21-13-31-25(29-21)36-26(30-31)33-3/h4-13H,14H2,1-3H3
InChIKeyVXLJZJKTYPJVQO-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.57
Rot. Bonds7

About 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole

2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 118042417) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID118042417
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Name2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(OCc2cncc(-c3ccc(C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C26H21N5O4S/c1-15-4-5-17(12-28-15)18-6-16(10-27-11-18)14-34-22-7-19(32-2)8-23-20(22)9-24(35-23)21-13-31-25(29-21)36-26(30-31)33-3/h4-13H,14H2,1-3H3
InChIKeyVXLJZJKTYPJVQO-UHFFFAOYSA-N
XLogP5.57
TPSA96.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 118042417) is 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(OCc2cncc(-c3ccc(C)nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is VXLJZJKTYPJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c1-15-4-5-17(12-28-15)18-6-16(10-27-11-18)14-34-22-7-19(32-2)8-23-20(22)9-24(35-23)21-13-31-25(29-21)36-26(30-31)33-3/h4-13H,14H2,1-3H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 499.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-methoxy-4-[[5-(6-methyl-3-pyridinyl)-3-pyridinyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 118042417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).