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

C26H27N5O6S2 — CID 139374128

IUPAC2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(COc2cccc(N3CCN(S(C)(=O)=O)CC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C26H27N5O6S2/c1-34-20-11-17(16-36-19-6-4-5-18(12-19)29-7-9-30(10-8-29)39(3,32)33)21-14-24(37-23(21)13-20)22-15-31-25(27-22)38-26(28-31)35-2/h4-6,11-15H,7-10,16H2,1-3H3
InChIKeyPVYZLHMKLJMRPK-UHFFFAOYSA-N
MW569.67 g/mol
LogP3.88
Rot. Bonds8

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

2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 139374128) has the molecular formula C26H27N5O6S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID139374128
Molecular FormulaC26H27N5O6S2
Molecular Weight569.67 g/mol
Exact Mass569.14
IUPAC Name2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1cc(COc2cccc(N3CCN(S(C)(=O)=O)CC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIInChI=1S/C26H27N5O6S2/c1-34-20-11-17(16-36-19-6-4-5-18(12-19)29-7-9-30(10-8-29)39(3,32)33)21-14-24(37-23(21)13-20)22-15-31-25(27-22)38-26(28-31)35-2/h4-6,11-15H,7-10,16H2,1-3H3
InChIKeyPVYZLHMKLJMRPK-UHFFFAOYSA-N
XLogP3.88
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Related Compounds

tert-butyl 4-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139374312
6-[4-[[3-[(2,6-dimethoxyphenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 118068713
2-methoxy-6-[6-methoxy-4-[[3-[(2-methyl-3-pyridinyl)methoxy]phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068644
6-[4-[[2-(4-fluorophenyl)-4-pyridinyl]oxymethyl]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 139374166
6-[4-[[3-[(2,3-difluorophenyl)methoxy]phenyl]methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 118068646
2-methoxy-6-[6-methoxy-4-[[3-(pyridin-3-ylmethoxy)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068693
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 122521872
6-(4,6-dimethoxy-1-benzofuran-2-yl)-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 118068442
2-methoxy-6-[6-methoxy-4-[(2-phenylmethoxyphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155544936
1-(4-iodophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 146703683
[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
CID 155545221
6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 139374283

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 139374128) is 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is COc1cc(COc2cccc(N3CCN(S(C)(=O)=O)CC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.
What is the InChIKey of 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is PVYZLHMKLJMRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S2/c1-34-20-11-17(16-36-19-6-4-5-18(12-19)29-7-9-30(10-8-29)39(3,32)33)21-14-24(37-23(21)13-20)22-15-31-25(27-22)38-26(28-31)35-2/h4-6,11-15H,7-10,16H2,1-3H3.
What are the key properties of 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole?
2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 569.67 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[6-methoxy-4-[[3-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 139374128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).