3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide

C30H26N4O7S — CID 122521864

IUPAC3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)c1
InChIInChI=1S/C30H26N4O7S/c1-36-20-9-18(10-21(11-20)37-2)28(35)31-19-7-5-6-17(8-19)16-40-25-12-22(38-3)13-26-23(25)14-27(41-26)24-15-34-29(32-24)42-30(33-34)39-4/h5-15H,16H2,1-4H3,(H,31,35)
InChIKeyIMTURDJYCIMHGT-UHFFFAOYSA-N
MW586.63 g/mol
LogP6.07
Rot. Bonds10

About 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide

3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide (PubChem CID 122521864) has the molecular formula C30H26N4O7S and a molecular weight of 586.63 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide
PubChem CID122521864
Molecular FormulaC30H26N4O7S
Molecular Weight586.63 g/mol
Exact Mass586.15
IUPAC Name3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)c1
InChIInChI=1S/C30H26N4O7S/c1-36-20-9-18(10-21(11-20)37-2)28(35)31-19-7-5-6-17(8-19)16-40-25-12-22(38-3)13-26-23(25)14-27(41-26)24-15-34-29(32-24)42-30(33-34)39-4/h5-15H,16H2,1-4H3,(H,31,35)
InChIKeyIMTURDJYCIMHGT-UHFFFAOYSA-N
XLogP6.07
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide
CID 139269002
3-chloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-5-phenylmethoxybenzamide
CID 139269013
6-methoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-3-carboxamide
CID 139268994
N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide
CID 122521321
[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]methanol
CID 155545221
2-methoxy-6-[6-methoxy-4-[(3-methylphenyl)methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118068378
6-[4-[(3-iodophenyl)methoxy]-6-methoxy-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
CID 122521872
2-methoxy-6-[6-methoxy-4-[[3-(2-phenylethyl)phenyl]methoxy]-1-benzofuran-2-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155515625
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
1-(3,5-difluorophenyl)-2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]ethanone
CID 148558042
2-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-1-(3-methylphenyl)ethanone
CID 147404282
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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide (CID 122521864) is 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2cccc(COc3cc(OC)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide?
The InChIKey is IMTURDJYCIMHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7S/c1-36-20-9-18(10-21(11-20)37-2)28(35)31-19-7-5-6-17(8-19)16-40-25-12-22(38-3)13-26-23(25)14-27(41-26)24-15-34-29(32-24)42-30(33-34)39-4/h5-15H,16H2,1-4H3,(H,31,35).
What are the key properties of 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide?
3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide has a molecular weight of 586.63 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]benzamide is sourced from PubChem (CID 122521864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).